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108-53-2

异胞嘧啶(108-53-2)红外图谱(IR2)

产品名称:异胞嘧啶

CAS:108-53-2

分子式:C4H5N3O

分子量: 111.1

InChI:InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)

InChIKey: XQCZBXHVTFVIFE-UHFFFAOYSA-N

Smiles:C1(N)NC=CC(=O)N=1

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    Mass

    MS-NW-6938          
    2-amino-4-pyrimidinol
    C4H5N3O             (Mass of molecular ion:    111)
    

       Source Temperature: 200 °C
       Sample Temperature: 170 °C
       Direct, 75 eV
    

          14.0       1.0
          18.0       3.8
          26.0       1.6
          27.0       2.6
          28.0      12.6
          29.0       2.1
          38.0       2.2
          39.0       3.6
          40.0      11.8
          41.0       8.5
          42.0      15.7
          43.0      38.7
          44.0       2.3
          51.0       1.0
          52.0       1.6
          53.0       2.9
          55.0       2.2
          56.0       4.2
          66.0       1.8
          67.0       6.1
          68.0       7.0
          69.0      10.1
          70.0      33.7
          71.0       1.4
          82.0       1.1
          83.0      20.6
          84.0       2.2
          94.0       2.5
          95.0       3.2
         111.0     100.0
         112.0       6.0
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C4 H5 N3 O 0.038 g : 0.5 ml DMSO-d6
    2-amino-4-pyrimidinol
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11. B 7.536 C 6.8 D 5.535

         Hz     ppm     Int.
    

       3015.29   7.545    905
       3008.69   7.529    917
       3004.11   7.517     23
       2731.38   6.835     36
       2215.40   5.544   1000
       2208.80   5.527    991
    

in DMSO-d6

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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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