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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 IRVyvMrnAvX
Name 1H-PURINE-2,6-DIONE, 3,7-DIHYDRO-1,3-DIMETHYL-
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. 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
Instrument Name CH5
Molecular Weight 180.0646
SMILES [nH]1cnc2c1C(N(C(N2C)=O)C)=O
SPLASH splash10-001j-9500000000-d5fa112ba560b96b072a
Source of Spectrum Chemical Concepts, A Wiley Division, Weinheim, Germany