Dataset

Acefylline; LC-ESI-Q; MS; NEG; 30 V

This MassBank record with Accession MSBNK-Waters-WA001358 contains the MS mass spectrum of Acefylline with the InChIkey HCYFGRCYSCXKNQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)
SMILES OC(=O)Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
InChI Key HCYFGRCYSCXKNQ-UHFFFAOYSA-N
Molecular Formula C9H10N4O4
Exact Mass 238.070 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-WA001358
Version
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB13573 drugbank
    CHEBI:94615 chebi
    CHEMBL70246 chembl
    308514 surechembl
    69550 pubchem
    M494UE2YEP fdasrs
    PD000487 probes_and_drugs
    CEJRAL CCDC
    HMDB0247895 hmdb
    DTXSID6057796 comptox
    Molport-000-263-288 molport
    49 drugcentral
    50113248 bindingdb
    The data in this table is sourced from UniChem at EBI.