Dataset

Omeprazole 4-desmethylthioether; LC-ESI-QTOF; MS2; 80 V

This MassBank record with Accession MSBNK-BAFG-CSL2311107036 contains the MS2 mass spectrum of Omeprazole 4-desmethylthioether with the InChIkey LVUFHVGKGMRSQW-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19)
SMILES Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC
InChI Key LVUFHVGKGMRSQW-UHFFFAOYSA-N
Molecular Formula C16H17N3O2S
Exact Mass 315.104 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL2311107036
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MetadataPublished 2023-11-10
Related Molecule
  • 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-1H-pyridin-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    54055259 PubChem
    SCHEMBL7851921 SureChEMBL
    PD164056 ProbesDrugs
    31226487 eMolecules
    CB82510574 ChemicalBook
    ZINC000065742967 ZINC
    DTXSID50708701 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.