Dataset

DCOIT

This MassBank record with Accession MSBNK-Athens_Univ-AU287505 contains the MS2 mass spectrum of DCOIT with the InChIkey PORQOHRXAJJKGK-UHFFFAOYSA-N.

Chemical Info

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 CCCCCCCCN1SC(Cl)=C(Cl)C1=O
InChI Key PORQOHRXAJJKGK-UHFFFAOYSA-N
Molecular Formula C11H17Cl2NOS
Exact Mass 281.041 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-AU287505
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:43:50.159730
MetadataModified 2025-02-08T19:11:07.519191
MetadataPublished 2019-05-31
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.