| SpectraBase Spectrum ID |
FktaMLfSZE8 |
| Name |
Theophylline |
| Copyright |
Copyright © 2012-2024 John Wiley & Sons, Inc. Portions provided by AAFS, Toxicology Section. All Rights Reserved. |
| 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 |
| SMILES |
[nH]1c2C(N(C(N(c2nc1)C)=O)C)=O |
| SPLASH |
splash10-001i-9800000000-1c8aeeb4dcc59bd39054 |
| Source of Spectrum |
Mass Spectrometry Committee of the Toxicology Section of the American Academy of Forensic Sciences |
