5-Nitro-6-methyluracil(16632-21-6) MS
Product Name5-Nitro-6-methyluracil
CAS16632-21-6
Molecular FormulaC5H5N3O4
Molecular Weight171.11
InChIInChI=1S/C5H5N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h1H3,(H2,6,7,9,10)
InChIKey LIVYMRJSNFHYEN-UHFFFAOYSA-N
SmilesC1(=O)NC(C)=C([N+]([O-])=O)C(=O)N1
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MassMS-NW-6933 6-methyl-5-nitro-2,4(1H,3H)-pyrimidinedione C5H5N3O4 (Mass of molecular ion: 171)
Source Temperature: 200 °C Sample Temperature: 150 °C Direct, 75 eV
14.0 1.0 15.0 6.7 17.0 2.1 18.0 9.4 26.0 5.3 27.0 13.7 28.0 14.2 29.0 2.7 30.0 8.4 37.0 1.4 38.0 3.9 39.0 5.6 40.0 4.9 41.0 9.5 42.0 100.0 43.0 9.8 44.0 10.1 46.0 1.1 51.0 2.3 52.0 6.9 53.0 9.3 54.0 18.7 55.0 2.6 56.0 1.4 66.0 1.2 67.0 5.8 68.0 7.0 69.0 3.6 70.0 11.1 71.0 4.7 81.0 1.8 82.0 6.4 83.0 8.8 84.0 1.3 85.0 1.6 94.0 1.4 98.0 1.7 99.0 2.2 110.0 12.4 111.0 7.8 112.0 2.2 141.0 2.9 154.0 4.2 155.0 1.9 170.0 1.2 171.0 33.4 172.0 2.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C5 H5 N3 O4 0.042 g : 0.5 ml DMSO-d6 6-methyl-5-nitro-2,4(1H,3H)-pyrimidinedione 
Assign. Shift(ppm)
A 11.7 B 2.303
Hz ppm Int.4712.14 11.791 57 920.59 2.304 1000
KBr disc
nujol mull
