Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C13H18O3S2/c1-16-12(15)11(13-17-6-3-7-18-13)9-4-2-5-10(14)8-9/h9H,2-8H2,1H3
SMILES COC(=O)C(=C1SCCCS1)C1CCCC(=O)C1
InChI Key AJGNXKNGUYYEFE-UHFFFAOYSA-N
Molecular Formula C13H18O3S2
Exact Mass 286.410 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/AJGNXKNGUYYEFE-UHFFFAOYSA-N/Mass
License URL
Source https://www.chemotion-repository.net/inchikey/AJGNXKNGUYYEFE-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-oxocyclohexyl)acetate
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    133083269 pubchem
    The data in this table is sourced from UniChem at EBI.