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Theobromine
SpectraBase Compound ID 4kf4OFzjqUl
InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKey YAPQBXQYLJRXSA-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 Flt0AeyItIS
Name 1H-PURINE-2,6-DIONE, 3,7-DIHYDRO-3,7-DIMETHYL-
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C7H8N4O2
InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKey YAPQBXQYLJRXSA-UHFFFAOYSA-N
Molecular Weight 180.0646
SMILES N1C(c2c(N(C1=O)C)nc[n]2C)=O
SPLASH splash10-053r-9600000000-018fa2fd5c6f31492a80
Source of Spectrum Chemical Concepts, A Wiley Division, Weinheim, Germany