Dataset

5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EA028001 contains the MS2 mass spectrum of 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI) 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 c1(n(sc(c1)Cl)C)=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-Eawag-EA028001
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MetadataPublished 2014-01-14
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
    DB14197 drugbank
    CHEBI:53621 chebi
    CHEMBL1738962 chembl
    20686 surechembl
    33344 pubchem
    DEL7T5QRPN fdasrs
    PD013634 probes_and_drugs
    XIFRIO CCDC
    190066 brenda
    68958 brenda
    HMDB0246766 hmdb
    Molport-003-925-052 molport
    The data in this table is sourced from UniChem at EBI.