Dataset

2-n-Octyl-4-isothiazolin-3-one; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU503301 contains the MS2 mass spectrum of 2-n-Octyl-4-isothiazolin-3-one 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 CCCCCCCCN1C(=O)C=CS1
InChI Key JPMIIZHYYWMHDT-UHFFFAOYSA-N
Molecular Formula C11H19NOS
Exact Mass 213.119 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-AU503301
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MetadataPublished 2021-04-19
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
    CHEBI:81936 chebi
    CHEMBL1562104 chembl
    15648 surechembl
    33528 pubchem
    4LFS24GD0V fdasrs
    265202 brenda
    27413 brenda
    Molport-003-849-657 molport
    66023 bindingdb
    The data in this table is sourced from UniChem at EBI.