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372-09-8

氰乙酸(372-09-8)质谱(MS)

产品名称:氰乙酸

CAS:372-09-8

分子式:C3H3NO2

分子量: 85.06

InChI:InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)

InChIKey: MLIREBYILWEBDM-UHFFFAOYSA-N

Smiles:C(O)(=O)CC#N

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    Mass

    MS-NW-1851          
    cyanoacetic acid
    C3H3NO2             (Mass of molecular ion:     85)
    

       Source Temperature: 260 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          12.0       4.4
          13.0       1.6
          14.0       7.2
          15.0       1.3
          16.0       5.7
          17.0       1.0
          18.0       5.2
          22.0       1.1
          24.0       1.1
          25.0       2.1
          26.0       2.3
          27.0       1.5
          28.0       7.9
          38.0      11.7
          39.0      18.6
          40.0      50.0
          41.0      94.9
          42.0       2.5
          44.0     100.0
          45.0       1.1
    

parameter in DMSO-d6

90 MHz in DMSO-d6

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    1H NMR 300 MHz
    C3 H3 N O2 0.040 g : 0.5 ml DMSO-d6
    cyanoacetic acid
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 3.844

         Hz     ppm     Int.
    

       1153.20   3.844   1000
    

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    1H NMR 89.56 MHz
    C3 H3 N O2 0.070 g : 0.5 ml DMSO-d6
    cyanoacetic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12. B 3.823

         Hz     ppm     Int.
    

        346.48   3.869     26
        342.58   3.826   1000
        338.48   3.780     30
        337.60   3.770     26
    

in D2O

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KBr disc

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liquid film

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4880 A,200 M,powder

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UV PHOTOLYSIS IN H2O, H2O2, 30C

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