Dataset

1-Methylsulfinylbutenyl isothiocyante; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR307173 contains the MS2 mass spectrum of 1-Methylsulfinylbutenyl isothiocyante with the InChIkey QKGJFQMGPDVOQE-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3
SMILES CS(=O)C=CCCN=C=S
InChI Key QKGJFQMGPDVOQE-UHFFFAOYSA-N
Molecular Formula C6H9NOS2
Exact Mass 175.274 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-PR307173
Version
Author
Maintainer
Language
MetadataPublished 2019-03-28
Related Molecule
  • 4-isothiocyanato-1-methylsulfinylbut-1-ene
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    PD045805 ProbesDrugs
    11620 PubChem
    SCHEMBL994470 SureChEMBL
    The data in this table is sourced from UniChem at EBI.