Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C9H14O4S/c1-13-8(10)2-3-14(11,12)9-4-7(5-9)6-9/h7H,2-6H2,1H3
SMILES COC(=O)CCS(=O)(=O)C12CC(C1)C2
InChI Key XBSQKZAIFINLLA-UHFFFAOYSA-N
Molecular Formula C9H14O4S
Exact Mass 218.270 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XBSQKZAIFINLLA-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/XBSQKZAIFINLLA-UHFFFAOYSA-N/CHMO0000595
Version
Author Robin Bär
Maintainer Chemotion Repository
Language english
MetadataPublished 2020-02-17
Related Molecule
  • methyl 3-(1-bicyclo[1.1.1]pentanylsulfonyl)propanoate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    145926352 PubChem
    The data in this table is sourced from UniChem at EBI.