Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C8H7IO3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h2-5H,1H3
SMILES CO[I]1OC(=O)c2c1cccc2
InChI Key LUERUKOXOOMVNM-UHFFFAOYSA-N
Exact Mass 278.044 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LUERUKOXOOMVNM-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/LUERUKOXOOMVNM-UHFFFAOYSA-N/CHMO0000599
Version
Author Tilman Hans Köhler
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:37:18.717352
MetadataModified 2024-09-23T09:24:03.594798
MetadataPublished 2024-05-21
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
temperature : 298.0 K

PULPROG : cosygpppqf

number of scans : 1 scans

title : Jan19-2024

date : 20240119

starting time : 16.47 h

instrument : Avance NEO

label : KT-667

id : 291534

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
36096094 eMolecules
13741469 PubChem
SCHEMBL12211388 SureChEMBL
J2.478.627G Nikkaji
MXBIOX CCDC
The data in this table is sourced from UniChem at EBI.