| SpectraBase Spectrum ID |
2msjBJHaKn2 |
| Name |
3-Methylxanthine |
| CAS Registry Number |
1076-22-8 |
| Classification |
Pharmaceutical drug, anti-asthmatic |
| Comments |
Spectrum verified by crosschecking against external libraries (three reference spectrum with similarity >= 99% found) |
| Copyright |
Copyright © 2024-2025 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
166.049075447 u |
| Formula |
C6H6N4O2 |
| InChI |
InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) |
| InChIKey |
GMSNIKWWOQHZGF-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
166.140 g/mol |
| Nominal Mass |
166 u |
| Quality |
999 |
| Retention Index |
1498 |
| SMILES |
C12=C(N(C(NC2=O)=O)C)N=CN1 |
| SPLASH |
splash10-014i-9600000000-3d41a4ae7412a119fa08 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
3-Methyl-7H-purine-2,6-dione |
| Technique |
GC/MS |
| Wiley ID |
DD2024_019047 |
