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628-87-5

亚氨基二乙腈(628-87-5)质谱(MS)

产品名称:亚氨基二乙腈

CAS:628-87-5

分子式:C4H5N3

分子量: 95.1

InChI:InChI=1S/C4H5N3/c5-1-3-7-4-2-6/h7H,3-4H2

InChIKey: BSRDNMMLQYNQQD-UHFFFAOYSA-N

Smiles:N(CC#N)CC#N

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    Mass

    MS-IW-3711          
    iminodiacetonitrile
    C4H5N3              (Mass of molecular ion:     95)
    

       Source Temperature: 220 °C
       Sample Temperature: 160 °C
       Reservoir, 75 eV
    

          14.0       2.1
          15.0       3.1
          26.0       4.6
          27.0      22.8
          28.0      69.5
          29.0       5.1
          30.0       3.3
          38.0       8.8
          39.0      12.9
          40.0      49.9
          41.0      57.5
          42.0      22.9
          43.0       5.9
          52.0       1.3
          53.0      13.6
          54.0       1.5
          55.0      15.2
          66.0       3.9
          67.0      51.5
          68.0      72.3
          69.0      53.1
          70.0       2.4
          94.0     100.0
          95.0      51.4
          96.0       2.7
    

400 MHz at 60.C

parameter in CDCl3

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    1H NMR 399.65 MHz
    C4 H5 N3 0.038 g : 0.5 ml CDCl3
    iminodiacetonitrile
    ChemicalStructure
        Assign.     Shift(ppm)
    A 3.710 B 1.8 J(A,B)=6.6HZ

         Hz     ppm     Int.
    

       1489.50   3.728     23
       1486.21   3.719    962
       1483.03   3.711     47
       1479.61   3.703   1000
    

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    1H NMR 300 MHz
    C4 H5 N3 0.038 g : 0.5 ml CDCl3 at 60C
    iminodiacetonitrile
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 3.710 D(B) 1.83 J(A,B) 6.6

         Hz     ppm     Int.
    

       1116.32   3.721    978
       1109.74   3.699   1000
        549.09   1.830     25
    

in D2O

in CDCl3

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KBr disc

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nujol mull

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