Dataset

8-Methylsulfinyloctyl isothiocyanate; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR307237 contains the MS2 mass spectrum of 8-Methylsulfinyloctyl isothiocyanate with the InChIkey BCRXKWOQVFKZAG-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3
SMILES CS(=O)CCCCCCCCN=C=S
InChI Key BCRXKWOQVFKZAG-UHFFFAOYSA-N
Molecular Formula C10H19NOS2
Exact Mass 233.398 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR307237
Version
Author
Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • 1-isothiocyanato-8-methylsulfinyloctane
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MTBLC91152 Metabolights
    HMDB0035923 Human Metabolome Database
    SCHEMBL2485837 SureChEMBL
    91152 ChEBI
    DTXSID40430802 EPA CompTox Dashboard
    J1.151.544D Nikkaji
    9794659 PubChem
    14749413 PubChem: Thomson Pharma
    60022802 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.