63545-55-1

4-巰基羥基肉桂酸(63545-55-1)質(zhì)譜(MS)

產(chǎn)品名稱:4-巰基羥基肉桂酸

CAS:63545-55-1

分子式:C9H10O2S

分子量: 182.24

InChI:InChI=1S/C9H10O2S/c10-9(11)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,12H,3,6H2,(H,10,11)

InChIKey: YQWPHBFLHAJVCG-UHFFFAOYSA-N

Smiles:C1(CCC(O)=O)=CC=C(S)C=C1

Mass

MS-NW-9388          
3-(p-mercaptophenyl)propionic acid
C9H10O2S            (Mass of molecular ion:    182)

   Source Temperature: 180 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      18.0       3.0
      27.0       1.7
      28.0       1.0
      39.0       4.0
      45.0       9.5
      50.0       1.6
      51.0       3.8
      52.0       1.0
      53.0       1.1
      59.0       1.1
      63.0       2.8
      65.0       4.0
      66.0       1.0
      67.0       1.2
      68.0       1.2
      69.0       3.2
      70.0       1.6
      71.0       1.2
      77.0       9.3
      78.0       4.4
      79.0      10.2
      82.0       1.1
      89.0       1.8
      91.0       9.2
     102.0       1.9
     103.0       3.4
     104.0       2.9
     105.0       1.1
     107.0       6.9
     108.0       1.2
     109.0       1.6
     110.0       1.3
     121.0       4.4
     122.0       2.1
     123.0     100.0
     124.0       8.7
     125.0       5.0
     134.0       1.5
     135.0       9.7
     136.0       7.6
     137.0       2.1
     163.0       1.1
     181.0       1.0
     182.0      44.2
     183.0       4.9
     184.0       2.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₁₀ O₂ S	0.021 g : 0.5 ml CDCl₃
3-(p-mercaptophenyl)propionic acid

    Assign.     Shift(ppm)

      A            11.
      B             7.208
      C             7.080
      D             3.406
      E             2.896
      F             2.645

     Hz     ppm     Int.

   2885.59   7.221    637
   2883.91   7.217    291
   2879.18   7.205    303
   2877.35   7.200    885
   2833.10   7.089    760
   2824.86   7.069    580
   1361.54   3.407   1000
   1170.81   2.930     27
   1165.16   2.916    317
   1157.68   2.897    632
   1149.90   2.878    418
   1072.69   2.685     23
   1064.30   2.664    533
   1059.27   2.651    133
   1056.37   2.644    865
   1049.04   2.625    391

in CDCl3