Theobromine(83-67-0) MS
Product NameTheobromine
CAS83-67-0
Molecular FormulaC7H8N4O2
Molecular Weight180.16
InChIInChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKey YAPQBXQYLJRXSA-UHFFFAOYSA-N
SmilesN1(C)C2=C(N(C)C(=O)NC2=O)N=C1
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MassMS-NW-4761 theobromine C7H8N4O2 (Mass of molecular ion: 180)
Source Temperature: 180 °C Sample Temperature: 120 °C Direct, 75 eV
15.0 13.0 18.0 4.2 27.0 1.4 28.0 3.9 38.0 1.5 39.0 1.9 40.0 5.1 41.0 5.6 42.0 9.7 51.0 1.0 52.0 2.0 53.0 3.0 54.0 3.0 55.0 38.8 56.0 2.0 66.0 3.6 67.0 29.3 68.0 3.9 70.0 6.1 80.0 1.1 81.0 4.4 82.0 23.8 83.0 1.8 94.0 2.8 108.0 2.4 109.0 32.3 110.0 4.6 111.0 2.6 136.0 5.1 137.0 6.8 138.0 1.0 151.0 1.4 179.0 4.3 180.0 100.0 181.0 9.1
KBr disc
nujol mull
