| SpectraBase Spectrum ID |
HJELiqbXyXg |
| Name |
Theobromine |
| CAS Registry Number |
83-67-0 |
| Copyright |
Copyright © 2012-2024 John Wiley & Sons, Inc. Portions provided by AAFS, Toxicology Section. All Rights Reserved. |
| 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 |
| SMILES |
N1C(N(c2nc[n](c2C1=O)C)C)=O |
| SPLASH |
splash10-00lr-9600000000-8247d107a74c6260bd05 |
| Source of Spectrum |
Mass Spectrometry Committee of the Toxicology Section of the American Academy of Forensic Sciences |
| Synonyms |
3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione |
