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77-71-4

5,5-二甲基海因(77-71-4)质谱(MS)

产品名称:5,5-二甲基海因

CAS:77-71-4

分子式:C5H8N2O2

分子量: 128.13

InChI:InChI=1S/C5H8N2O2/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9)

InChIKey: YIROYDNZEPTFOL-UHFFFAOYSA-N

Smiles:C1(=O)NC(C)(C)C(=O)N1

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    Mass

    MS-NW-0254          
    5,5-dimethylhydantoin
    C5H8N2O2            (Mass of molecular ion:    128)
    

       Source Temperature: 180 °C
       Sample Temperature:   0 °C
       Direct, 75 eV
    

          15.0       5.4
          26.0       1.0
          27.0       3.0
          28.0       3.6
          29.0       1.0
          38.0       1.5
          39.0       8.2
          40.0       3.1
          41.0       9.7
          42.0     100.0
          43.0       2.8
          44.0       1.9
          56.0       1.9
          57.0      25.6
          58.0       1.1
          70.0       3.8
         100.0      14.3
         113.0      58.7
         114.0       3.6
         128.0      34.5
         129.0       2.2
    

parameter in D2O

90 MHz in CDCl3

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    1H NMR 300 MHz
    C5 H8 N2 O2 0.040 g : 0.5 ml D2O
    5,5-dimethylhydantoin
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 1.435

         Hz     ppm     Int.
    

        430.50   1.435   1000
    

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    1H NMR 89.56 MHz
    C5 H8 N2 O2 0.040 g : 0.5 ml D2O
    5,5-dimethylhydantoin
    ChemicalStructure
        Assign.     Shift(ppm)
    B 1.436 THE SOLVENT SIGNAL REMOVED.

         Hz     ppm     Int.
    

        128.63   1.437   1000
    

in D2O

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KBr disc

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nujol mull

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4880 A,200 M,powder

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