Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C8H7FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
SMILES OC(c1ccc(cc1)F)C(=O)O
InChI Key RWCMOQXHIDWDDJ-UHFFFAOYSA-N
Exact Mass 170.138 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/RWCMOQXHIDWDDJ-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/RWCMOQXHIDWDDJ-UHFFFAOYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:32:18.747452
MetadataModified 2024-09-23T09:26:33.808035
MetadataPublished 2024-08-19
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : cosygpppqf

number of scans : 1 scans

title : SG-CCP-3765

date : 20240817

starting time : 1.18 h

instrument : spect

label : CCP-3584

id : 321770

Solvent : DMSO

Data-Source Molecule ID Data-Source
CHEMBL2003248 ChEMBL
884304 eMolecules
SCHEMBL196919 SureChEMBL
61080 Brenda
CB2285960 ChemicalBook
J213.632E Nikkaji
MCULE-8562671113 Mcule
98068 PubChem
The data in this table is sourced from UniChem at EBI.