Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C14H16O3S2/c1-11(2)10-17-19(15,16)14-9-8-13(18-14)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
SMILES CC(COS(=O)(=O)c1ccc(s1)c1ccccc1)C
InChI Key CBMMKGKVOVUMPZ-UHFFFAOYSA-N
Exact Mass 296.405 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/CBMMKGKVOVUMPZ-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/CBMMKGKVOVUMPZ-UHFFFAOYSA-N/CHMO0000595
Version
Author Georg Manolikakes
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-12-17
Related Molecule
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Date : 2024-11-11

Start time : 15:07:28 UTC

Creator : Po-Chung Chien

Label : PCC-844

ID : 148092

Solvent : CDCl3

Temperature : 296.1858 K K

Puls programme : zgpg30

Number of scans : 128

Instrument : spect

Name : Parameter file, TOPSPIN Version 3.0

Version : Parameter file, TOPSPIN Version 3.0

Data-Source Molecule ID Data-Source
177807916 pubchem
The data in this table is sourced from UniChem at EBI.