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50887-69-9

乳清酸(50887-69-9)Raman光谱

产品名称:乳清酸

CAS:50887-69-9

分子式:C5H6N2O5

分子量: 174.11

InChI:InChI=1S/C5H4N2O4.H2O/c8-3-1-2(4(9)10)6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11);1H2

InChIKey: YXUZGLGRBBHYFZ-UHFFFAOYSA-N

Smiles:C1(C(=O)O)NC(NC(=O)C=1)=O.O

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    Mass

    MS-NW-0423          
    2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid
    C5H4N2O4 H2O        (Mass of molecular ion:    156)
    

       Source Temperature: 190 °C
       Sample Temperature: 190 °C
       Direct, 75 eV
    

          18.0       1.5
          27.0       1.1
          28.0       4.7
          29.0       1.3
          38.0       2.0
          39.0       6.1
          40.0      21.3
          41.0       4.3
          42.0       2.2
          43.0       2.2
          44.0       4.1
          45.0       3.5
          53.0       2.7
          55.0       1.0
          67.0       6.2
          68.0     100.0
          69.0      16.9
          70.0       2.6
          85.0       1.3
         105.0       1.2
         112.0       2.5
         113.0       9.5
         114.0       1.0
         139.0       1.0
         156.0      64.3
         157.0       4.3
    

90 MHz in DMSO-d6

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    1H NMR 89.56 MHz
    C5 H4 N2 O4 0.044 g : 0.5 ml DMSO-d6
    2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A *1 11.32 B *1 10.84 C *1 6.9 D 6.042 PEAK C INCLUDES H2O.

         Hz     ppm     Int.
    

       1013.51  11.317    313
        970.96  10.842    394
        620.96   6.934    321
        541.24   6.044   1000
    

KBr disc

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nujol mull

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