Dataset

4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT); LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EA034402 contains the MS2 mass spectrum of 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT) with the InChIkey PORQOHRXAJJKGK-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
SMILES O=c1c(Cl)c(Cl)sn1CCCCCCCC
InChI Key PORQOHRXAJJKGK-UHFFFAOYSA-N
Molecular Formula C11H17Cl2NOS
Exact Mass 281.040 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-EA034402
Version
Author
Maintainer
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MetadataPublished 2014-01-14
Related Molecule
  • 4,5-dichloro-2-octyl-1,2-thiazol-3-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DTXSID5032315 EPA CompTox Dashboard
    J286.903I Nikkaji
    2-N-OCTYL-4-ISOTHIAZOLIN-3-ONE rxnorm
    4,5-DICHLORO-2-OCTYL-3-ISOTHIAZOLONE rxnorm
    83518 ChEBI
    36554057 eMolecules
    CHEMBL110764 ChEMBL
    CB4279833 ChemicalBook
    68959 Brenda
    ZINC000043352139 ZINC
    SCHEMBL204793 SureChEMBL
    442523-55-9 ACToR
    HCY9Q844W2 FDA SRS
    15222283 PubChem: Thomson Pharma
    91688 PubChem
    64359-81-5 ACToR
    The data in this table is sourced from UniChem at EBI.