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628-87-5

亞氨基二乙腈(628-87-5)質(zhì)譜(MS)

產(chǎn)品名稱:亞氨基二乙腈

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

  • 圖譜
    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

  • 圖譜

    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

  • 圖譜

    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

  • 圖譜

  • 圖譜

KBr disc

  • 圖譜

nujol mull

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