| SpectraBase Spectrum ID |
DkoTjrVuWkC |
| Name |
Caffeine |
| CAS Registry Number |
58-08-2 |
| Classification |
Stimulant |
| Comments |
Spectrum verified by crosschecking against external libraries (five 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 |
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 |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
194.194 g/mol |
| Nominal Mass |
194 u |
| Quality |
993 |
| Retention Index |
1810 |
| SMILES |
C12=C(N(C(N(C2=O)C)=O)C)N=CN1C |
| SPLASH |
splash10-052f-7900000000-fce961f8a7dc54a5697d |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
Coffein
Coffeine
Methyltheobromin
Thein
1,3,7-Trimethylxanthine
1,3,7-Trimethylpurine-2,6-dione |
| Technique |
GC/MS |
| Wiley ID |
DD2024_000414 |
