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18592-13-7

6-(氯甲基)脲嘧啶(18592-13-7)核磁图(1HNMR)

分子式:C5H5ClN2O2

分子量: 160.56

InChI:InChI=1S/C5H5ClN2O2/c6-2-3-1-4(9)8-5(10)7-3/h1H,2H2,(H2,7,8,9,10)

InChIKey: VCFXBAPEXBTNEA-UHFFFAOYSA-N

Smiles:C1(=O)NC(CCl)=CC(=O)N1

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    Mass

    MS-NW-7262          
    6-chloromethyl-2,4(1H,3H)-pyrimidinedione
    C5H5ClN2O2          (Mass of molecular ion:    160)
    

       Source Temperature: 170 °C
       Sample Temperature: 120 °C
       Direct, 75 eV
    

          17.0       3.1
          18.0      13.3
          26.0       4.0
          27.0       6.3
          28.0       7.2
          36.0       1.4
          37.0       1.4
          38.0       3.0
          39.0       5.4
          40.0       6.0
          41.0       8.8
          42.0       4.3
          43.0       2.4
          44.0       2.3
          49.0       2.6
          51.0       1.9
          52.0       5.4
          53.0       2.1
          54.0       2.3
          55.0       7.6
          61.0       2.4
          67.0       2.4
          68.0     100.0
          69.0       4.4
          70.0       2.3
          76.0       3.7
          78.0       1.2
          88.0       1.2
          97.0       4.8
         117.0      44.1
         118.0       3.0
         119.0      14.3
         120.0       1.0
         125.0       2.1
         126.0       1.5
         160.0      48.0
         161.0       3.4
         162.0      15.3
         163.0       1.1
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C5 H5 Cl N2 O2 0.041 g : 0.5 ml DMSO-d6
    6-chloromethyl-2,4(1H,3H)-pyrimidinedione
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11.1 B 5.689 C 4.392

         Hz     ppm     Int.
    

       4454.06  11.145    313
       2273.65   5.690    305
       1755.65   4.393   1000
    

in DMSO-d6

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KBr disc

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nujol mull

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