Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C7H6ClF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
SMILES Nc1cc(cc(c1N)Cl)C(F)(F)F
InChI Key NVNLHLRVSHJKBN-UHFFFAOYSA-N
Exact Mass 210.584 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NVNLHLRVSHJKBN-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/NVNLHLRVSHJKBN-UHFFFAOYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:12:54.945589
MetadataModified 2024-09-23T09:22:36.401201
MetadataPublished 2024-03-21
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : cosygpppqf

number of scans : 1 scans

title : SG-V4074 HPLC

date : 20240111

starting time : 23.41 h

instrument : spect

label : SG-3472

id : 288864

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
MolPort-000-141-667 MolPort
194656 ChEBI
SCHEMBL904486 SureChEMBL
MCULE-6698513159 Mcule
ZINC000000152845 ZINC
DTXSID90352828 EPA CompTox Dashboard
CB6238696 ChemicalBook
132915-80-1 ACToR
735784 PubChem
716742 eMolecules
The data in this table is sourced from UniChem at EBI.