Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C11H16O5S/c1-10-2-4-11(5-3-10)17(13,14)16-9-8-15-7-6-12/h2-5,12H,6-9H2,1H3
SMILES OCCOCCOS(=O)(=O)c1ccc(cc1)C
InChI Key KLDLLRZCWYKJBD-UHFFFAOYSA-N
Molecular Formula C11H16O5S
Exact Mass 260.307 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KLDLLRZCWYKJBD-UHFFFAOYSA-N/NMR/1H/CDCl3/300
License URL
Source https://www.chemotion-repository.net/inchikey/KLDLLRZCWYKJBD-UHFFFAOYSA-N/NMR/1H/CDCl3/300
Version
Author Sylvain Grosjean
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T22:40:20.667652
MetadataModified 2024-09-07T12:02:44.391506
MetadataPublished 2014-05-27
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
11253971 PubChem
16339162 PubChem: Thomson Pharma
SCHEMBL564403 SureChEMBL
DTXSID70460253 EPA CompTox Dashboard
HY-W090623 MedChemExpress
MolPort-028-600-568 MolPort
ZINC000034429372 ZINC
CB62648165 ChemicalBook
J1.594.576A Nikkaji
The data in this table is sourced from UniChem at EBI.