| SpectraBase Spectrum ID |
Dm5tLAaLIVU |
| Name |
Theobromine |
| CAS Registry Number |
83-67-0 |
| Classification |
Xanthine stimulant |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found); Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
180.064725512 u |
| Formula |
C7H8N4O2 |
| InChI |
InChI=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 |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
180.167 g/mol |
| Nominal Mass |
180 u |
| Quality |
940 |
| Retention Index |
1636 |
| SMILES |
C12=C(N(C(NC2=O)=O)C)N=CN1C |
| SPLASH |
splash10-001i-8900000000-d94896e2e7f913463fb4 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
3,3.7-Dimethylxanthin
7-Dimethylxanthin
Teobromina
3,7-Dimethylpurine-2,6-dione |
| Technique |
GC/MS |
| Wiley ID |
DD2024_013621 |
