Dataset

high-resolution mass spectrometry (HRMS)

dataset for high-resolution mass spectrometry (HRMS)

Chemical Information

molecular Image
InChI InChI=1S/C12H13NO2S/c1-13-9-3-4-12(13)10-5-7-11(8-6-10)16(2,14)15/h3-9H,1-2H3
SMILES Cn1cccc1c1ccc(cc1)S(=O)(=O)C
InChI Key CORPCQYZNJRJQB-UHFFFAOYSA-N
Molecular Formula C12H13NO2S
Exact Mass 235.302 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/CORPCQYZNJRJQB-UHFFFAOYSA-N/CHMO0000498
License URL
Source https://www.chemotion-repository.net/inchikey/CORPCQYZNJRJQB-UHFFFAOYSA-N/CHMO0000498
Version
Author Robert Wolf
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-05-14
Related Molecule
  • 1-methyl-2-(4-methylsulfonylphenyl)pyrrole
    • Field Value
    Measurement Technique high-resolution mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL8525863 SureChEMBL
    53732235 PubChem
    The data in this table is sourced from UniChem at EBI.