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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)

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SpectraBase Spectrum ID 80LUxDR0Syc
Name Theophylline
Comments MONAID: JP011292
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. 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
Ionization Type EI-B
SMILES [nH]1c2C(N(C(N(c2nc1)C)=O)C)=O
SPLASH splash10-001i-9700000000-42baa18fccc5bad3ba1b
Source of Spectrum SRH-2022-11292-0
Synonyms 3,7-Dihydro-1,3-dimethyl-1h-purine-2,6-dione
Wiley ID 1832897