Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C12H16O3S2/c1-15-11(14)10(8-3-4-9(13)7-8)12-16-5-2-6-17-12/h8H,2-7H2,1H3
SMILES COC(=O)C(=C1SCCCS1)C1CCC(=O)C1
InChI Key LXIYELLFKPNDKG-UHFFFAOYSA-N
Molecular Formula C12H16O3S2
Exact Mass 272.384 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LXIYELLFKPNDKG-UHFFFAOYSA-N/Mass
License URL
Source https://www.chemotion-repository.net/inchikey/LXIYELLFKPNDKG-UHFFFAOYSA-N/Mass
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2018-05-16
Related Molecule
  • methyl 2-(1,3-dithian-2-ylidene)-2-(3-oxocyclopentyl)acetate
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    133083268 pubchem
    The data in this table is sourced from UniChem at EBI.