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88-13-1

3-噻吩甲酸(88-13-1)質(zhì)譜(MS)

產(chǎn)品名稱:3-噻吩甲酸

CAS:88-13-1

分子式:C5H4O2S

分子量: 128.15

InChI:InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)

InChIKey: YNVOMSDITJMNET-UHFFFAOYSA-N

Smiles:C1SC=CC=1C(O)=O

  • 圖譜
    Mass 

    MS-NW-3448          
3-thiophenecarboxylic acid
C5H4O2S             (Mass of molecular ion:    128)


       Source Temperature: 230 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV


          26.0       1.0
      28.0       1.2
      37.0       3.2
      38.0       5.1
      39.0      28.6
      40.0       1.2
      44.0       2.4
      45.0      15.1
      49.0       1.5
      50.0       4.5
      51.0       1.3
      53.0       1.4
      55.0       1.0
      55.5       1.4
      56.0       1.0
      57.0       5.5
      58.0       4.4
      69.0       1.3
      71.0       1.1
      81.0       4.0
      82.0       5.2
      83.0      17.3
      84.0       3.0
      85.0       1.0
     100.0       1.0
     111.0     100.0
     112.0       6.4
     113.0       5.0
     128.0      80.6
     129.0       5.4
     130.0       4.2

90 MHz in CDCl3

  • 圖譜

    1H NMR 89.56 MHz
    C5 H4 O2 S 0.035 g : 0.5 ml CDCl3
    3-thiophenecarboxylic acid
    ChemicalStructure 
        Assign.     Shift(ppm)
    
      A            12.08
      B             8.243
      C             7.574
      D             7.340
     
     J(B,D)=3.0HZ. J(B,C)=1.2HZ J(C,D)=5.1HZ.
  

         Hz     ppm     Int.


       1081.62  12.078    118
    740.50   8.269    750
    739.31   8.255    855
    737.51   8.235    843
    736.23   8.221    830
    682.06   7.616    634
    680.86   7.603    627
    677.01   7.560    942
    675.73   7.546    978
    660.95   7.380   1000
    657.87   7.346    883
    655.82   7.323    662
    652.83   7.290    608

in CDCl3

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KBr disc

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nujol mull

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