Dataset

8-Chlorotheophylline; LC-ESI-Q; MS; POS; 45 V

This MassBank record with Accession MSBNK-Waters-WA001668 contains the MS mass spectrum of 8-Chlorotheophylline with the InChIkey RYIGNEOBDRVTHA-UHFFFAOYSA-N.

Chemical Information

molecular Image
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)
SMILES CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl
InChI Key RYIGNEOBDRVTHA-UHFFFAOYSA-N
Molecular Formula C7H7ClN4O2
Exact Mass 214.026 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001668
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MetadataPublished 2016-01-19
Related Molecule
  • 8-chloro-1,3-dimethyl-7H-purine-2,6-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB14132 drugbank
    CHEBI:59771 chebi
    H33 rcsb_pdb
    CHEMBL88611 chembl
    411139 surechembl
    10661 pubchem
    GE2UA340FM fdasrs
    PD013887 probes_and_drugs
    139507 brenda
    16911 brenda
    HMDB0247429 hmdb
    50611035 bindingdb
    50611041 bindingdb
    50611042 bindingdb
    Molport-001-846-082 molport
    Molport-002-507-208 molport
    The data in this table is sourced from UniChem at EBI.