Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C16H18OS2/c17-14-8-4-7-13(11-14)15(16-18-9-10-19-16)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
SMILES O=C1CCCC(C1)C(=C1SCCS1)c1ccccc1
InChI Key XDXILYAJVPWYNR-UHFFFAOYSA-N
Molecular Formula C16H18OS2
Exact Mass 290.444 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XDXILYAJVPWYNR-UHFFFAOYSA-N/Mass
License URL
Source https://www.chemotion-repository.net/inchikey/XDXILYAJVPWYNR-UHFFFAOYSA-N/Mass
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2018-05-16
Related Molecule
  • 3-[1,3-dithiolan-2-ylidene(phenyl)methyl]cyclohexan-1-one
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    133083280 pubchem
    The data in this table is sourced from UniChem at EBI.