| SpectraBase Spectrum ID |
57P8RCIDacM |
| Name |
Caffeine |
| Classification |
Xanthines |
| Copyright |
Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved. |
| Exact Mass |
194.080375576 u |
| 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 |
| Molecular Weight |
194.194 g/mol |
| Number of Peaks |
69 |
| SMILES |
c12C(N(C)C(N(c2nc[n]1C)C)=O)=O |
| SPLASH |
splash10-052f-8900000000-c52bf6be1922866aa861 |
| Source of Spectrum |
SWG-33-2768-0 |
| Synonyms |
1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione |
| Wiley ID |
1809799 |
