Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C13H16N2O2S/c1-2-17-12(16)8-5-9-18-13-14-10-6-3-4-7-11(10)15-13/h3-4,6-7H,2,5,8-9H2,1H3,(H,14,15)
SMILES CCOC(=O)CCCSc1nc2c([nH]1)cccc2
InChI Key ZLLRWPQQYDNJQS-UHFFFAOYSA-N
Molecular Formula C13H16N2O2S
Exact Mass 264.343 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZLLRWPQQYDNJQS-UHFFFAOYSA-N/NMR/13C/CDCl3/100
License URL
Source https://www.chemotion-repository.net/inchikey/ZLLRWPQQYDNJQS-UHFFFAOYSA-N/NMR/13C/CDCl3/100
Version
Author Steven Susanto
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-05-27
Related Molecule
  • ethyl 4-(1H-benzimidazol-2-ylsulfanyl)butanoate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    5266012 surechembl
    12624992 pubchem
    The data in this table is sourced from UniChem at EBI.