Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C15H24O4S/c1-14-8-10-15(11-9-14)20(17,18)19-13-7-5-3-2-4-6-12-16/h8-11,16H,2-7,12-13H2,1H3
SMILES OCCCCCCCCOS(=O)(=O)c1ccc(cc1)C
InChI Key ICWSQKQHVKLMNK-UHFFFAOYSA-N
Molecular Formula C15H24O4S
Exact Mass 300.414 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ICWSQKQHVKLMNK-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/ICWSQKQHVKLMNK-UHFFFAOYSA-N/CHMO0000470
Version
Author Vanessa Koch
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-05-21
Related Molecule
  • 8-hydroxyoctyl 4-methylbenzenesulfonate
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    16536099 PubChem: Thomson Pharma
    SCHEMBL4016487 SureChEMBL
    11438045 PubChem
    J1.786.647H Nikkaji
    ZINC000139129069 ZINC
    The data in this table is sourced from UniChem at EBI.