Dataset

1H--13C heteronuclear correlation spectroscopy (1H-13C COSY)

dataset for 1H--13C heteronuclear correlation spectroscopy (1H-13C COSY)

Chemical Information

molecular Image
InChI InChI=1S/C7H4BrFN2/c8-4-1-6(9)5(3-10)7(11)2-4/h1-2H,11H2
SMILES N#Cc1c(N)cc(cc1F)Br
InChI Key MIQCEWVIFALFRN-UHFFFAOYSA-N
Exact Mass 215.022 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MIQCEWVIFALFRN-UHFFFAOYSA-N/CHMO0002380
License URL
Source https://www.chemotion-repository.net/inchikey/MIQCEWVIFALFRN-UHFFFAOYSA-N/CHMO0002380
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-09-09
Related Molecule
Field Value
Measurement Technique 1H–13C heteronuclear correlation spectroscopy
Measurement Variables
date : 2025-09-03

starting time : 19:34:37 UTC

creator : Sylvia Vanderheiden-Schroen

label : SVS-3986

id : 385658

Solvent : CDCl3

temperature : 297.986772604134 K

PULPROG : cosygpppqf

number of scans : 1 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
56973649 PubChem
SCHEMBL15674088 SureChEMBL
ZINC000146420612 ZINC
CB82596585 ChemicalBook
The data in this table is sourced from UniChem at EBI.