6-AZATHYMINE(932-53-6) MS
Product Name6-AZATHYMINE
CAS932-53-6
Molecular FormulaC4H5N3O2
Molecular Weight127.1
InChIInChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)
InChIKey XZWMZFQOHTWGQE-UHFFFAOYSA-N
SmilesN1=C(C)C(=O)NC(=O)N1
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MassMS-NW-1174 6-methyl-1,2,4-triazine-3,5(2H,4H)-dione C4H5N3O2 (Mass of molecular ion: 127)
Source Temperature: 210 °C Sample Temperature: 140 °C Direct, 75 eV
14.0 1.1 15.0 3.8 16.0 1.0 18.0 3.2 25.0 1.5 26.0 13.8 27.0 28.0 28.0 4.2 29.0 10.7 36.0 1.4 38.0 1.3 39.0 1.6 40.0 4.1 41.0 4.2 42.0 18.1 43.0 13.8 44.0 10.3 53.0 3.8 54.0 2.0 55.0 7.3 56.0 88.6 57.0 3.4 70.0 3.0 83.0 1.3 84.0 9.2 99.0 2.7 127.0 100.0 128.0 5.5
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C4 H5 N3 O2 0.039 g : 0.5 ml DMSO-d6 6-methyl-1,2,4-triazine-3,5(2H,4H)-dione 
Assign. Shift(ppm)
A *1 12.0 B *1 11.9 C 2.051
Hz ppm Int.4790.54 11.987 74 4741.45 11.865 47 820.22 2.053 1000
in DMSO-d6
KBr disc
nujol mull
