5-AZAURACIL(71-33-0) MS
Product Name5-AZAURACIL
CAS71-33-0
Molecular FormulaC3H3N3O2
Molecular Weight113.07
InChIInChI=1S/C3H3N3O2/c7-2-4-1-5-3(8)6-2/h1H,(H2,4,5,6,7,8)
InChIKey GEWRKGDRYZIFNP-UHFFFAOYSA-N
SmilesN1C=NC(=O)NC1=O
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MassMS-NW-7228 1,3,5-triazine-2,4(1H,3H)-dione C3H3N3O2 (Mass of molecular ion: 113)
Source Temperature: 170 °C Sample Temperature: 180 °C Direct, 75 eV
13.0 1.6 15.0 1.0 16.0 2.2 17.0 3.0 18.0 8.8 26.0 1.6 27.0 8.4 28.0 67.1 29.0 5.7 40.0 1.3 41.0 14.4 42.0 11.6 43.0 52.7 44.0 30.3 54.0 1.3 60.0 4.0 69.0 13.7 70.0 83.4 71.0 3.5 85.0 15.7 86.0 3.6 103.0 1.4 113.0 100.0 114.0 5.1 129.0 5.3 130.0 2.7
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C3 H3 N3 O2 0.038 g : 0.5 ml DMSO-d6 1,3,5-triazine-2,4(1H,3H)-dione 
Assign. Shift(ppm)
A *1 12. B *1 11.4 C 8.165
Hz ppm Int.4539.07 11.358 32 3263.38 8.166 1000
in DMSO-d6
KBr disc
nujol mull
