S-硫代苯甲酰巰基乙酸(942-91-6)紅外圖譜(IR1)

產(chǎn)品名稱:S-硫代苯甲酰巰基乙酸

CAS:942-91-6

分子式:C9H8O2S2

分子量: 212.29

InChI:InChI=1S/C9H8O2S2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)

InChIKey: XBEIANFIOZTEDE-UHFFFAOYSA-N

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

Mass

MS2014-05087CW      
(thiobenzoylthio)acetic acid
C9H8O2S2            (Mass of molecular ion:    212)

   Source Temperature: 245 °C
   Sample Temperature:  20 °C
   Direct, 70 eV

      18.0       1.6
      45.0       2.1
      50.0       1.9
      51.0       6.7
      69.0       3.3
      77.0      23.2
      78.0       1.7
      93.0       1.7
     105.0       7.0
     121.0     100.0
     122.0       8.6
     123.0       4.7
     179.0       2.6
     212.0      11.9
     213.0       1.4
     214.0       1.2

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₉ H₈ O₂ S₂	0.045 g : 0.5 ml CDCl₃
(thiobenzoylthio)acetic acid

    Assign.     Shift(ppm)

      A            11.01
      B             8.02
      C             7.50
      D             7.39
      E             4.273

     Hz     ppm     Int.

    989.59  11.050     35
    987.88  11.031     47
    987.28  11.024     50
    986.25  11.013     54
    985.57  11.005     53
    723.84   8.083    143
    722.39   8.066    167
    720.42   8.044     77
    718.03   8.018     59
    715.81   7.993    201
    715.04   7.984    101
    714.01   7.973    203
    713.16   7.963     73
    678.04   7.571     73
    677.44   7.565     80
    675.05   7.538     38
    672.83   7.513    100
    671.12   7.494    169
    668.90   7.469    188
    668.21   7.462    234
    666.67   7.444     99
    663.60   7.410     69
    662.40   7.397     77
    660.95   7.380    190
    660.27   7.373    122
    658.81   7.357     32
    656.16   7.327     33
    654.63   7.310     56
    653.94   7.302     45
    652.23   7.283     40
    382.73   4.274   1000

in CDCl3