Dataset

2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01142405 contains the MS2 mass spectrum of 2-Butyl-1-2-benzisothiazolin-3-one with the InChIkey LUYIHWDYPAZCNN-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3
SMILES CCCCN1C(=O)C2=CC=CC=C2S1
InChI Key LUYIHWDYPAZCNN-UHFFFAOYSA-N
Molecular Formula C11H13NOS
Exact Mass 207.072 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01142405
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MetadataPublished 2023-08-10
Related Molecule
  • 2-butyl-1,2-benzothiazol-3-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    4299-07-4 ACToR
    CHEMBL5075467 ChEMBL
    14797634 PubChem: Thomson Pharma
    SCHEMBL203818 SureChEMBL
    7PK26VAT4Q FDA SRS
    9837171 PubChem
    CB8854900 ChemicalBook
    J1.535.178K Nikkaji
    DTXSID2035649 EPA CompTox Dashboard
    ZINC000033978730 ZINC
    The data in this table is sourced from UniChem at EBI.