Dataset

Celecoxib

This MassBank record with Accession MSBNK-UFZ-WANA214825AF82PH contains the MS2 mass spectrum of Celecoxib with the InChIkey RZEKVGVHFLEQIL-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
SMILES CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
InChI Key RZEKVGVHFLEQIL-UHFFFAOYSA-N
Molecular Formula C17H14F3N3O2S
Exact Mass 381.076 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-UFZ-WANA214825AF82PH
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MetadataPublished 2023-08-13
Related Molecule
  • 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00482 drugbank
    CHEBI:41423 chebi
    CEL rcsb_pdb
    CHEMBL118 chembl
    3708 surechembl
    2662 pubchem
    JCX84Q7J1L fdasrs
    CEL - Ideal conformer pdbe
    2892 gtopdb
    PD000893 probes_and_drugs
    DIBBUL CCDC
    153386 brenda
    154370 brenda
    1809 brenda
    69450 brenda
    83080 brenda
    HMDB0005014 hmdb
    Molport-002-885-815 molport
    568 drugcentral
    11639 bindingdb
    The data in this table is sourced from UniChem at EBI.