63447-42-7

5-Nitropyrimidine-4,6(1H,5H)-dione(63447-42-7) MS

Product Name5-Nitropyrimidine-4,6(1H,5H)-dione

CAS 63447-42-7

Molecular FormulaC4H3N3O4

Molecular Weight157.08

InChIInChI=1S/C4H3N3O4/c8-3-2(7(10)11)4(9)6-1-5-3/h1-2H,(H,5,6,8,9)

InChIKey OGNJUDFNDMPDSL-UHFFFAOYSA-N

SmilesC1NC(=O)C([N+]([O-])=O)C(=O)N=1

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5-Nitropyrimidine-4,6(1H,5H)-dione(63447-42-7) MS
Mass

MS-NW-9675          
5-nitro-4,6-pyrimidinediol
C4H3N3O4            (Mass of molecular ion:    157)

   Source Temperature: 240 °C
   Sample Temperature: 210 °C
   Direct, 75 eV

      16.0       1.2
      17.0       4.4
      18.0      22.9
      26.0       3.5
      27.0      25.8
      28.0      73.1
      29.0       9.4
      30.0      17.1
      38.0       2.1
      39.0       1.9
      40.0       4.4
      41.0       6.5
      42.0      13.1
      43.0      41.0
      44.0      66.5
      45.0       2.2
      46.0       3.8
      52.0       1.8
      53.0       9.5
      54.0      18.6
      55.0       6.7
      56.0       4.9
      66.0       1.1
      67.0       2.5
      68.0      15.9
      69.0       8.4
      70.0      55.4
      71.0      12.9
      72.0       3.2
      81.0       3.1
      83.0       2.7
      84.0       4.2
      95.0      10.2
      96.0       2.7
      97.0      18.3
      98.0       2.8
      99.0       3.2
     110.0       1.4
     111.0       1.9
     112.0       2.1
     113.0       1.2
     123.0       2.0
     124.0      10.1
     127.0      15.5
     140.0       4.6
     141.0       4.3
     157.0     100.0
     158.0      10.9
     159.0       1.2

400 MHz in DMSO-d6

5-Nitropyrimidine-4,6(1H,5H)-dione(63447-42-7) MS

¹H NMR	399.65 MHz
C₄ H₃ N₃ O₄	0.030 g : 0.5 ml DMSO-d₆
5-nitro-4,6-pyrimidinediol

    Assign.     Shift(ppm)

      A            13.2
      B             8.783

     Hz     ppm     Int.

   3510.40   8.784   1000

in DMSO-d6

KBr disc

nujol mull

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