SpectraBase Spectrum ID |
3tjdtjBaeOF |
Name |
Theophylline |
CAS Registry Number |
58-55-9 |
Classification |
Pharmaceutical drug, broncholytic |
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 |
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 |
747 |
Retention Index |
1999 |
SMILES |
C12=C(N(C(N(C2=O)C)=O)C)N=CN1 |
SPLASH |
splash10-001j-9600000000-f79825b4f96c5c6ad3a7 |
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_014034 |