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Theobromine

View entire compound with spectra: 3 NMR, 4 FTIR, 1 Raman, 2 UV-Vis, and 22 MS (GC)

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

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID L4lmDwV7wEd
Name YAPQBXQYLJRXSA-UHFFFAOYSA-N
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. 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
Literature Reference Author ORGANIC_CHEMISTRY_(NMR-DEPARTMENT);UNIVERSITY_MAINZ
Literature Reference Citation UNI_MAINZ,INTERNAL_DB(2010)
Molecular Weight 180.166 g/mol
Source File Reference MHKO26196