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8-Chlorotheophylline
SpectraBase Compound ID 9jbSrxei4zf
InChI InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
InChIKey RYIGNEOBDRVTHA-UHFFFAOYSA-N
Mol Weight 214.61 g/mol
Molecular Formula C7H7ClN4O2
Exact Mass 214.025753 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID CIWY3gOwnMk
Name 8-Chlorotheophylline
CAS Registry Number 85-18-7
Classification Stimulant
Comments Spectrum verified by independent measurements in external laboratories
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 214.025753179 u
Formula C7H7ClN4O2
InChI InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
InChIKey RYIGNEOBDRVTHA-UHFFFAOYSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 214.612 g/mol
Nominal Mass 214 u
Quality 991
Retention Index 1999
SMILES C12=C(N(C(N(C2=O)C)=O)C)N=C(N1)Cl
SPLASH splash10-02vi-9530000000-6ea6200d7189d8a06109
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms 8-Chloro-1,3-dimethyl-7H-purine-2,6-dione
Technique GC/MS
Wiley ID DD2024_011083