Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C6H9NO3S/c1-7-5-3-4-6(7)11(8,9)10-2/h3-5H,1-2H3
SMILES COS(=O)(=O)c1cccn1C
InChI Key XYWJLSFHHXZAQV-UHFFFAOYSA-N
Exact Mass 175.206 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XYWJLSFHHXZAQV-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/XYWJLSFHHXZAQV-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 : 2024-11-28

Start time : 21:38:54 UTC

Creator : Po-Chung Chien

Label : PCC-923

ID : 148171

Solvent : CDCl3

Temperature : 296.7341 K K

Puls programme : zgpg30

Number of scans : 512

Instrument : spect

Name : Parameter file, TOPSPIN Version 3.0

Version : Parameter file, TOPSPIN Version 3.0

Data-Source Molecule ID Data-Source
177807917 pubchem
The data in this table is sourced from UniChem at EBI.