Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C12H6Cl2N2/c13-9-3-5-15-11-7(9)1-2-8-10(14)4-6-16-12(8)11/h1-6H
SMILES Clc1ccnc2c1ccc1c2nccc1Cl
InChI Key GIEQBYJCGYHHSU-UHFFFAOYSA-N
Exact Mass 249.095 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GIEQBYJCGYHHSU-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/GIEQBYJCGYHHSU-UHFFFAOYSA-N/CHMO0000599
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-24
Related Molecule
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
date : 2025-08-13

starting time : 11:03:04 UTC

creator : Fabian Schönle

label : CCP-3739

id : 383756

Solvent : CDCl3

temperature : 297.986203698821 K

PULPROG : cosygpppqf

number of scans : 1 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
TAWFOP CCDC
J876.732G Nikkaji
219391 PubChem
729192 eMolecules
87227183 PubChem: Thomson Pharma
SCHEMBL440421 SureChEMBL
5394-23-0 ACToR
CB62102111 ChemicalBook
DTXSID00202229 EPA CompTox Dashboard
ZINC000001596378 ZINC
The data in this table is sourced from UniChem at EBI.