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3-Methylxanthine

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3-Methylxanthine
SpectraBase Compound ID 2ptUwWgHUKT
InChI InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKey GMSNIKWWOQHZGF-UHFFFAOYSA-N
Mol Weight 166.14 g/mol
Molecular Formula C6H6N4O2
Exact Mass 166.049075 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KIlxhfACTGa
Name 3-METHYLXANTHINE
Source of Sample Fluka AG, Buchs, Switzerland
CAS Registry Number 1076-22-8
Comments Tentative assignment
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C6H6N4O2
InChI InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKey GMSNIKWWOQHZGF-UHFFFAOYSA-N
Melting Point >300C
Molecular Weight 166.14
Solvent Dimethyl sulfoxide-d6; Reference=TMS Spectrometer= Bruker AC-300
Synonyms XANTHINE, 3-METHYL-,