Dataset

Metosulam; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 20V

This MassBank record with Accession MSBNK-MSSJ-MSJ02623 contains the MS2 mass spectrum of Metosulam with the InChIkey VGHPMIFEKOFHHQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3
SMILES CC1=C(C(=C(C=C1)Cl)NS(=O)(=O)C2=NN3C(=CC(=NC3=N2)OC)OC)Cl
InChI Key VGHPMIFEKOFHHQ-UHFFFAOYSA-N
Molecular Formula C14H13Cl2N5O4S
Exact Mass 417.007 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-MSSJ-MSJ02623
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MetadataPublished 2022-03-14
Related Molecule
  • N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:82024 chebi
    G87 rcsb_pdb
    CHEMBL2288020 chembl
    29516826 surechembl
    55076 surechembl
    86422 pubchem
    38SY84A64X fdasrs
    206240 brenda
    HMDB0034850 hmdb
    Molport-003-933-773 molport
    The data in this table is sourced from UniChem at EBI.