Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Info

molecular Image
InChI InChI=1S/C11H12O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h5-8H,9H2,1-2H3
SMILES CC#CCOS(=O)(=O)c1ccc(cc1)C
InChI Key HGZKJNHJABSJTC-UHFFFAOYSA-N
Molecular Formula C11H12O3S
Exact Mass 224.276 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HGZKJNHJABSJTC-UHFFFAOYSA-N/13CNMR
License URL
Source https://www.chemotion-repository.net/inchikey/HGZKJNHJABSJTC-UHFFFAOYSA-N/13CNMR
Version
Author Janina Beck
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T00:49:35.957089
MetadataModified 2024-09-07T14:42:57.751277
MetadataPublished 2019-02-05
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
CB4234306 ChemicalBook
DTXSID10427047 EPA CompTox Dashboard
ZINC000002555331 ZINC
J1.016.886D Nikkaji
7018873 PubChem
SCHEMBL4801283 SureChEMBL
890282 eMolecules
The data in this table is sourced from UniChem at EBI.