Dataset

2-Octyl-3(2H)-isothiazolone; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EA030006 contains the MS2 mass spectrum of 2-Octyl-3(2H)-isothiazolone with the InChIkey JPMIIZHYYWMHDT-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
SMILES n1(c(ccs1)=O)CCCCCCCC
InChI Key JPMIIZHYYWMHDT-UHFFFAOYSA-N
Molecular Formula C11H19NOS
Exact Mass 213.118 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EA030006
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MetadataPublished 2014-01-14
Related Molecule
  • 2-octyl-1,2-thiazol-3-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.