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13781-53-8

3-噻吩乙腈(13781-53-8)质谱(MS)

产品名称:3-噻吩乙腈

CAS:13781-53-8

分子式:C6H5NS

分子量: 123.18

InChI:InChI=1S/C6H5NS/c7-3-1-6-2-4-8-5-6/h2,4-5H,1H2

InChIKey: GWZCLMWEJWPFFA-UHFFFAOYSA-N

Smiles:C1SC=CC=1CC#N

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    Mass

    MS-NW-9442          
    (3-thienyl)acetonitrile
    C6H5NS              (Mass of molecular ion:    123)
    

       Source Temperature: 210 °C
       Sample Temperature: 160 °C
       Reservoir, 75 eV
    

          27.0       1.0
          37.0       1.8
          38.0       2.6
          39.0       6.3
          45.0      18.3
          47.0       1.3
          50.0       3.0
          51.0       4.6
          52.0       3.8
          53.0       2.1
          57.0       2.9
          58.0       3.8
          63.0       2.0
          64.0       1.1
          69.0       5.0
          70.0       6.7
          71.0       1.8
          78.0       5.0
          79.0       1.6
          81.0       2.0
          82.0       2.6
          94.0       1.4
          95.0       6.8
          96.0      56.8
          97.0      21.3
          98.0       3.8
         122.0     100.0
         123.0      90.8
         124.0      11.2
         125.0       4.2
    

400 MHz in CDCl3

90 MHz in CDCl3

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    1H NMR 399.65 MHz
    C6 H5 N S 0.05 ml : 0.5 ml CDCl3
    (3-thienyl)acetonitrile
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.313 B 7.199 C 6.987 D 3.671

         Hz     ppm     Int.
    

       2927.00   7.324    273
       2924.07   7.317    318
       2922.00   7.312    287
       2919.07   7.305    310
       2880.25   7.207    169
       2879.15   7.205    312
       2877.81   7.201    323
       2876.71   7.199    241
       2876.22   7.197    293
       2874.88   7.194    257
       2873.78   7.191    135
       2795.65   6.996    312
       2794.19   6.992    292
       2790.65   6.983    286
       2789.18   6.980    263
       1467.65   3.673   1000
       1466.55   3.670    882
    

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    1H NMR 89.56 MHz
    C6 H5 N S 0.05 ml : 0.5 ml CDCl3
    (3-thienyl)acetonitrile
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.311 B 7.206 C 6.991 D 3.676

         Hz     ppm     Int.
    

        659.56   7.365    180
        656.56   7.331    291
        654.69   7.311    241
        651.69   7.277    417
        648.81   7.245    150
        648.13   7.237    165
        647.06   7.225    282
        645.56   7.209    330
        644.56   7.197    224
        644.13   7.193    217
        642.63   7.176    171
        641.63   7.165     99
        639.56   7.142     30
        628.88   7.022    306
        627.44   7.006    269
        625.94   6.990     69
        624.00   6.968    224
        622.56   6.952    194
        329.75   3.682   1000
        328.75   3.671    917
    

in CDCl3

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liquid film

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