| SpectraBase Spectrum ID |
JJWCAzWZA4O |
| Name |
Theobromine TMS |
| CAS Registry Number |
88145-86-2 |
| Classification |
Xanthine stimulant |
| Comments |
Spectrum verified by crosschecking against external libraries (two 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 |
252.104252304 u |
| Formula |
C10H16N4O2Si |
| InChI |
InChI=1S/C10H16N4O2Si/c1-12-6-11-8-7(12)9(15)14(17(3,4)5)10(16)13(8)2/h6H,1-5H3 |
| InChIKey |
DKNMLAFYPQOUED-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
252.349 g/mol |
| Nominal Mass |
252 u |
| Quality |
841 |
| Retention Index |
2069 |
| SMILES |
C1(N(C(N(C2=C1N(C=N2)C)C)=O)[Si](C)(C)C)=O |
| SPLASH |
splash10-000i-3390000000-59150ed9e7500b82504d |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
3,7-dimethyl-1-(trimethylsilyl)-3,7-dihydro-1H-purine-2,6-dione |
| Technique |
GC/MS |
| Wiley ID |
DD2024_008302 |
