| SpectraBase Spectrum ID |
8J7Jgvr1nCi |
| Name |
8-Hydroxymethylcaffeine |
| CAS Registry Number |
4921-51-1 |
| Classification |
Chemical |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
224.090940259 u |
| Formula |
C9H12N4O3 |
| InChI |
InChI=1S/C9H12N4O3/c1-11-5(4-14)10-7-6(11)8(15)13(3)9(16)12(7)2/h14H,4H2,1-3H3 |
| InChIKey |
JHHAZAUOIYATAT-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
224.220 g/mol |
| Nominal Mass |
224 u |
| Quality |
889 |
| Retention Index |
1907 |
| SMILES |
OCC=1N(C2=C(N(C(N(C2=O)C)=O)C)N1)C |
| SPLASH |
splash10-00yi-9750000000-93a6551bd10915f14d81 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
3,7-Dihydro-8-(hydroxymethyl)-1,3,7-trimethyl-1H-purine-2,6-dione |
| Technique |
GC/MS |
| Wiley ID |
DD2024_005299 |
