14070-48-5

1-(3-乙酰胺基)苯基-5-巰基四氮唑(14070-48-5)核磁圖(¹HNMR)

產(chǎn)品名稱:1-(3-乙酰胺基)苯基-5-巰基四氮唑

CAS:14070-48-5

分子式:C9H9N5OS

分子量: 235.27

InChI:InChI=1S/C9H9N5OS/c1-6(15)10-7-3-2-4-8(5-7)14-9(16)11-12-13-14/h2-5H,1H3,(H,10,15)(H,11,13,16)

InChIKey: SCWKACOBHZIKDI-UHFFFAOYSA-N

Smiles:C(NC1=CC=CC(N2C(=S)N=NN2)=C1)(=O)C

Mass

MS-IW-8163          
3'-(5-mercapto-1H-tetrazol-1-yl)acetanilide
C9H9N5OS            (Mass of molecular ion:    235)

   Source Temperature: 170 °C
   Sample Temperature: 200 °C
   Direct, 75 eV

      15.0       2.2
      27.0       3.5
      28.0      23.7
      29.0       1.0
      32.0       2.0
      34.0       1.7
      38.0       1.8
      39.0       3.9
      40.0       1.3
      41.0       2.6
      42.0       3.0
      43.0      52.6
      44.0       1.9
      50.0       1.9
      51.0       3.2
      52.0       3.0
      53.0       1.9
      62.0       1.4
      63.0       5.4
      64.0      25.2
      65.0       9.3
      66.0       2.7
      75.0       1.7
      76.0       1.9
      77.0       1.8
      78.0       2.7
      79.0       3.9
      80.0       4.0
      90.0       5.2
      91.0       5.4
      92.0      11.6
      93.0       1.9
      96.0       1.5
     102.0       2.3
     105.0       7.8
     106.0      25.3
     107.0       2.9
     108.0       1.4
     116.0       2.5
     117.0       1.3
     118.0       6.5
     119.0       1.0
     122.0       2.1
     123.0       2.9
     132.0       2.4
     133.0     100.0
     134.0      12.1
     135.0       1.0
     142.0       2.8
     149.0       1.2
     150.0      75.7
     151.0       7.0
     152.0       3.7
     157.0       1.1
     158.0       1.0
     160.0       1.3
     165.0       6.1
     174.0       3.8
     175.0      36.7
     176.0       5.5
     192.0      39.9
     193.0       5.5
     194.0       2.2
     207.0       2.7
     211.0       1.5
     235.0       4.9
     257.0       1.0

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₉ N₅ O S	0.038 g : 0.5 ml DMSO-d₆
3'-(5-mercapto-1H-tetrazol-1-yl)acetanilide

    Assign.     Shift(ppm)

      A            10.3
      B             8.212
      C             7.719
      D             7.584
      E             7.541
      F             2.100

     Hz     ppm     Int.

   4113.77  10.294    102
   3284.00   8.218     81
   3282.17   8.213    141
   3280.18   8.208     86
   3090.21   7.733     43
   3088.99   7.730     61
   3087.01   7.725     50
   3082.28   7.713     55
   3080.60   7.709     75
   3079.22   7.705     59
   3038.33   7.603     34
   3036.96   7.600     51
   3036.35   7.598     45
   3034.97   7.595     44
   3030.24   7.583     89
   3028.26   7.578    114
   3026.89   7.574     82
   3020.02   7.557    121
   3012.08   7.537    140
   3004.00   7.517     50
    839.54   2.101   1000

in DMSO-d6