461-89-2

6-Azauracil(461-89-2) MS

Product Name6-Azauracil

CAS 461-89-2

Molecular FormulaC3H3N3O2

Molecular Weight113.07

InChIInChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)

InChIKey SSPYSWLZOPCOLO-UHFFFAOYSA-N

SmilesN1=CC(=O)NC(=O)N1

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6-Azauracil(461-89-2) MS
Mass

MS-NW-1179          
1,2,4-triazine-3,5(2H,4H)-dione
C3H3N3O2            (Mass of molecular ion:    113)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      12.0       1.0
      13.0       3.7
      14.0       4.9
      16.0       1.2
      18.0       1.8
      26.0       1.0
      27.0       5.7
      28.0       6.5
      29.0       8.8
      40.0       1.0
      41.0      13.5
      42.0     100.0
      43.0      24.4
      44.0      25.4
      54.0       1.9
      69.0       2.0
      70.0      26.0
     113.0      55.5
     114.0       2.6
     129.0       1.1

parameter in DMSO-d6

6-Azauracil(461-89-2) MS

¹H NMR	300 MHz
C₃ H₃ N₃ O₂	0.037 g : 0.5 ml DMSO-d₆
1,2,4-triazine-3,5(2H,4H)-dione

    Parameter     ppm  Hz

      D(A) *1     12.3
      D(B) *1     11.9
      D(C)         7.388

     Hz     ppm     Int.

   3690.00  12.300    124
   3570.07  11.900     90
   2216.39   7.388   1000

KBr disc

nujol mull

4880 A,150M,powder

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