6295-57-4

(2-苯并噻唑硫代)乙酸(6295-57-4)核磁圖(¹³CNMR)

產(chǎn)品名稱:(2-苯并噻唑硫代)乙酸

CAS:6295-57-4

分子式:C9H7NO2S2

分子量: 225.29

InChI:InChI=1S/C9H7NO2S2/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12)

InChIKey: ZZUQWNYNSKJLPI-UHFFFAOYSA-N

Smiles:C(O)(=O)CSC1=NC2=CC=CC=C2S1

¹HNMR

¹³CNMR

Mass

MS-KW-0078          
(2-benzothiazolylthio)acetic acid
C9H7NO2S2           (Mass of molecular ion:    225)

   Source Temperature: 160 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      17.0       1.6
      18.0       8.0
      28.0       4.1
      31.0       1.1
      32.0       1.2
      34.0       1.8
      37.0       1.4
      38.0       2.9
      39.0       8.0
      42.0       2.2
      44.0      16.4
      45.0      25.4
      46.0       2.8
      47.0       1.7
      50.0       5.0
      51.0       4.9
      52.0       1.7
      54.0       1.1
      57.0       1.9
      58.0       6.0
      59.0       1.0
      60.0       1.8
      61.0       1.4
      62.0       3.0
      63.0      13.7
      64.0       6.5
      65.0       3.1
      69.0      21.6
      70.0       3.6
      71.0       1.9
      74.0       2.4
      75.0       4.4
      76.0       4.9
      77.0       7.2
      78.0       3.3
      81.0       3.0
      82.0       9.1
      83.0       1.7
      83.5       1.6
      84.0       2.0
      89.5       1.8
      90.0       8.9
      90.5       2.0
      91.0       6.2
      93.0       1.8
      94.0       1.6
      95.0       3.4
      96.0       4.4
     102.0       9.0
     103.0       5.4
     104.0       3.8
     106.0       1.0
     107.0       3.8
     108.0      49.3
     109.0      12.1
     110.0       3.1
     112.5       1.6
     116.0       4.1
     117.0       1.7
     120.0       1.0
     121.0       3.8
     122.0      15.8
     123.0       4.1
     124.0       1.2
     133.0       3.9
     134.0       4.4
     135.0      37.1
     136.0      34.0
     137.0       4.5
     138.0       1.8
     139.0       3.2
     140.0       2.0
     146.0       1.1
     148.0      62.7
     149.0      21.2
     150.0       4.8
     151.0       2.7
     163.0       1.3
     165.0       1.8
     166.0      20.2
     167.0      18.7
     168.0       3.8
     169.0       1.8
     178.0       2.9
     179.0      37.2
     180.0      48.9
     181.0     100.0
     182.0      14.9
     183.0       9.5
     184.0       1.0
     207.0      10.1
     208.0       1.9
     209.0       1.1
     225.0      50.2
     226.0       6.8
     227.0       5.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₇ N O₂ S₂	0.036 g : 0.5 ml DMSO-d₆
(2-benzothiazolylthio)acetic acid

    Assign.     Shift(ppm)

      A            13.
      B             8.021
      C             7.855
      D             7.473
      E             7.376
      F             4.272

     Hz     ppm     Int.

   3210.39   8.034    155
   3209.75   8.032    170
   3209.11   8.030    169
   3202.27   8.013    172
   3201.84   8.012    174
   3200.99   8.010    167
   3144.36   7.868    158
   3143.72   7.867    173
   3143.29   7.866    166
   3136.24   7.848    176
   3135.60   7.846    193
   3135.17   7.845    176
   2995.42   7.496     86
   2994.14   7.492     88
   2987.94   7.477    145
   2987.09   7.475    171
   2980.04   7.457    114
   2978.76   7.454    104
   2955.04   7.395    120
   2953.75   7.391    121
   2946.92   7.374    178
   2939.65   7.356     87
   2938.58   7.353     76
   1707.55   4.273   1000

in DMSO-d6