Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

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/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/MIQCEWVIFALFRN-UHFFFAOYSA-N/CHMO0001148
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-09-09
Related Molecule
Field Value
Measurement Technique 1H–13C heteronuclear multiple bond coherence
Measurement Variables
date : 2025-09-03

starting time : 20:25:04 UTC

creator : Sylvia Vanderheiden-Schroen

label : SVS-3986

id : 385658

Solvent : CDCl3

temperature : 297.993898891743 K

PULPROG : hmbcgpndqf

number of scans : 8 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.