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8-Chlorotheophylline ET
SpectraBase Compound ID GJCUIitpIpn
InChI InChI=1S/C9H11ClN4O2/c1-4-14-5-6(11-8(14)10)12(2)9(16)13(3)7(5)15/h4H2,1-3H3
InChIKey YNXZXEOEAYULHC-UHFFFAOYSA-N
Mol Weight 242.67 g/mol
Molecular Formula C9H11ClN4O2
Exact Mass 242.057053 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GWiSwmVrfhg
Name 1,3-Dimethyl-8-chloroxanthine ET
Classification Pharmaceutical drug derivative
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 242.057053308 u
Formula C9H11ClN4O2
InChI InChI=1S/C9H11ClN4O2/c1-4-14-5-6(11-8(14)10)12(2)9(16)13(3)7(5)15/h4H2,1-3H3
InChIKey YNXZXEOEAYULHC-UHFFFAOYSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 242.666 g/mol
Nominal Mass 242 u
Quality 990
Retention Index 1857
SMILES C12=C(N(C(N(C2=O)C)=O)C)N=C(N1CC)Cl
SPLASH splash10-00mo-6690000000-0da90d9ca5eab04447c5
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms 8-chloro-7-ethyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Technique GC/MS
Wiley ID DD2024_011084