6-Azauracil(461-89-2) IR1
Product Name6-Azauracil
CAS461-89-2
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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MassMS-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
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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
