| SpectraBase Spectrum ID |
CZqZ1LdOIu5 |
| Name |
Caffeine |
| CAS Registry Number |
58-08-2 |
| Copyright |
Copyright © 2012-2025 John Wiley & Sons, Inc. Portions provided by AAFS, Toxicology Section. All Rights Reserved. |
| Formula |
C8H10N4O2 |
| InChI |
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 |
| InChIKey |
RYYVLZVUVIJVGH-UHFFFAOYSA-N |
| SMILES |
c12C(N(C(N(c2nc[n]1C)C)=O)C)=O |
| SPLASH |
splash10-052f-7900000000-5705d9982aff7a53bb1b |
| Source of Spectrum |
Mass Spectrometry Committee of the Toxicology Section of the American Academy of Forensic Sciences |
| Synonyms |
1,3,7-Trimethylxanthine
Methyltheobromine
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
1,3,7-Trimethyl-2,6-dioxopurine |
