Xanthine(69-89-6) 13C NMR
Molecular FormulaC5H4N4O2
Molecular Weight152.11
InChIInChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChIKey LRFVTYWOQMYALW-UHFFFAOYSA-N
SmilesN1C2=C(NC(=O)NC2=O)NC=1
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MassMS-NW-8152 xanthine C5H4N4O2 (Mass of molecular ion: 152)
Source Temperature: 190 °C Sample Temperature: 240 °C Direct, 75 eV
17.0 1.2 18.0 5.7 26.0 1.1 27.0 14.3 28.0 30.9 29.0 1.7 38.0 3.0 39.0 2.7 41.0 1.3 42.0 1.9 43.0 4.9 44.0 5.5 52.0 2.3 53.0 23.0 54.0 100.0 55.0 5.5 69.0 1.8 70.0 5.9 80.0 3.1 81.0 8.9 82.0 4.4 109.0 63.3 110.0 4.2 134.0 1.2 152.0 71.5 153.0 5.6
in CDCl3
KBr disc
nujol mull
