For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.
Theophylline
SpectraBase Compound ID 7oFTOtVeiU8
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
Mol Weight 180.17 g/mol
Molecular Formula C7H8N4O2
Exact Mass 180.064726 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

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