Dataset

Methylchloroisothiazolinone; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU287101 contains the MS2 mass spectrum of Methylchloroisothiazolinone with the InChIkey DHNRXBZYEKSXIM-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
SMILES CN1SC(Cl)=CC1=O
InChI Key DHNRXBZYEKSXIM-UHFFFAOYSA-N
Molecular Formula C4H4ClNOS
Exact Mass 148.970 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-Athens_Univ-AU287101
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MetadataPublished 2019-05-31
Related Molecule
  • 5-chloro-2-methyl-1,2-thiazol-3-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB4132565 ChemicalBook
    68958 Brenda
    PD013634 ProbesDrugs
    14747874 PubChem: Thomson Pharma
    SCHEMBL20686 SureChEMBL
    33344 PubChem
    DEL7T5QRPN FDA SRS
    55965-84-9 ACToR
    26172-55-4 ACToR
    137662-59-0 ACToR
    474168 eMolecules
    DB14197 DrugBank
    J40.688K Nikkaji
    5-CHLORO-2-METHYL-4-ISOTHIAZOLIN-3-ONE rxnorm
    ZINC000002002061 ZINC
    XIFRIO CCDC
    HMDB0246766 Human Metabolome Database
    DTXSID9034286 EPA CompTox Dashboard
    CHEMBL1738962 ChEMBL
    53621 ChEBI
    The data in this table is sourced from UniChem at EBI.