| SpectraBase Spectrum ID |
8Hf4kCArqPg |
| Name |
1,7-Dimethylxanthine |
| CAS Registry Number |
611-59-6 |
| Classification |
Caffeine metabolite, central nervous system stimulant |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found); Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
180.064725512 u |
| Formula |
C7H8N4O2 |
| InChI |
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) |
| InChIKey |
QUNWUDVFRNGTCO-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
180.167 g/mol |
| Nominal Mass |
180 u |
| Quality |
926 |
| Retention Index |
1636 |
| SMILES |
C12=C(C(N(C(N2)=O)C)=O)N(C=N1)C |
| SPLASH |
splash10-00lr-7900000000-562093b5a0d2406798b8 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
Caffeine-M
Paraxanthine
1,7-Dimethyl-1H-purine-2,6-dione |
| Technique |
GC/MS |
| Wiley ID |
DD2024_031025 |
