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1,7-Dimethylxanthine
SpectraBase Compound ID 7ENf0E1NLTv
InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
InChIKey QUNWUDVFRNGTCO-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 JEyQKNuy44u
Name 1,7-Dimethylxanthine
CAS Registry Number 611-59-6
Classification Caffeine metabolite, central nervous system stimulant
Comments Spectrum verified by independent measurements in external laboratories
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 180.064725512 u
Formula C7H8N4O2
InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
InChIKey QUNWUDVFRNGTCO-UHFFFAOYSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 180.167 g/mol
Nominal Mass 180 u
Quality 854
Retention Index 1636
SMILES C12=C(C(N(C(N2)=O)C)=O)N(C=N1)C
SPLASH splash10-00lr-5900000000-1e6ea50528679293a3a5
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms Caffeine-M Paraxanthine 1,7-Dimethyl-1H-purine-2,6-dione
Technique GC/MS
Wiley ID DD2024_001154