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1074-36-8

4-巰基苯甲酸(1074-36-8)質(zhì)譜(MS)

產(chǎn)品名稱:4-巰基苯甲酸

CAS:1074-36-8

分子式:C7H6O2S

分子量: 154.19

InChI:InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)

InChIKey: LMJXSOYPAOSIPZ-UHFFFAOYSA-N

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

  • 圖譜
    Mass

    MS-KW-0184          
    p-mercaptobenzoic acid
    C7H6O2S             (Mass of molecular ion:    154)
    

       Source Temperature: 230 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          18.0       2.4
          28.0       7.1
          32.0       1.9
          37.0       1.2
          38.0       1.9
          39.0       6.3
          45.0       6.5
          50.0       4.7
          51.0       3.6
          53.0       2.7
          54.0       2.8
          54.5       2.9
          57.0       1.3
          58.0       2.6
          61.0       1.3
          62.0       2.2
          63.0       9.9
          64.0       1.3
          65.0      15.0
          66.0      10.0
          68.5       1.7
          69.0       8.5
          71.0       1.0
          74.0       2.7
          75.0       2.0
          76.0       1.4
          77.0       2.8
          81.0       2.2
          82.0       3.4
          83.0       1.0
          84.0       3.1
          97.0       2.3
         105.0       1.5
         107.0       1.2
         108.0       7.4
         109.0      34.7
         110.0      15.4
         111.0       2.8
         125.0       2.5
         126.0       1.5
         136.0       5.5
         137.0      61.2
         138.0       5.6
         139.0       3.2
         153.0       4.9
         154.0     100.0
         155.0       8.9
         156.0       5.2
    

400 MHz in DMSO-d6

  • 圖譜

    1H NMR 399.65 MHz
    C7 H6 O2 S 0.039 g : 0.5 ml DMSO-d6
    p-mercaptobenzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.974 B 7.657

         Hz     ppm     Int.
    

       3202.27   8.013     24
       3201.78   8.012     24
       3193.24   7.991    200
       3191.28   7.986    871
       3189.33   7.981    326
       3184.45   7.969    379
       3182.62   7.964    950
       3180.54   7.959    169
       3074.95   7.695     25
       3074.71   7.694     25
       3066.04   7.672    228
       3064.09   7.667   1000
       3062.13   7.663    338
       3057.37   7.651    350
       3055.42   7.646    827
       3053.47   7.641    141
    

in DMSO-d6

  • 圖譜

KBr disk

  • 圖譜

Nujol

  • 圖譜

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