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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

1H Nuclear Magnetic Resonance (NMR) Chemical Shifts

1H Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EzitARNaUIn
Name Theobromine
CAS Registry Number 83-67-0
Copyright Copyright © 2009-2024 John Wiley & Sons, Inc. 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
Instrument Name Varian A-60D
Sadtler NMR Number 17339M
Solvent Trifluoroacetic acid
Synonyms 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione