| SpectraBase Spectrum ID |
5X0th8dPs12 |
| Name |
Theophylline |
| CAS Registry Number |
58-55-9 |
| Classification |
Pharmaceutical drug, broncholytic |
| 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 |
180.064725512 u |
| Formula |
C7H8N4O2 |
| InChI |
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) |
| InChIKey |
ZFXYFBGIUFBOJW-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
180.167 g/mol |
| Nominal Mass |
180 u |
| Quality |
992 |
| Retention Index |
1999 |
| SMILES |
C12=C(N(C(N(C2=O)C)=O)C)N=CN1 |
| SPLASH |
splash10-00ls-9600000000-a41f2f053823724e6889 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
1.3-Dimethylxanthin
Teofillina
Theophyllin
1,3-Dimethyl-7H-purine-2,6-dione |
| Technique |
GC/MS |
| Wiley ID |
DD2024_032486 |
