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/C7H4F2N2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-2H,11H2
SMILES N#Cc1cc(F)cc(c1N)F
InChI Key CNKCTXYYABVMLS-UHFFFAOYSA-N
Exact Mass 154.117 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/CNKCTXYYABVMLS-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/CNKCTXYYABVMLS-UHFFFAOYSA-N/CHMO0001148
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-09-16
Related Molecule
Field Value
Measurement Technique 1H–13C heteronuclear multiple bond coherence
Measurement Variables
date : 2025-09-16

starting time : 02:32:16 UTC

creator : Sylvia Vanderheiden-Schroen

label : SVS-4002

id : 387273

Solvent : CDCl3

temperature : 297.998569903789 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
CB81862212 ChemicalBook
ZINC000034336135 ZINC
DTXSID30562626 EPA CompTox Dashboard
SCHEMBL2652439 SureChEMBL
14651990 PubChem
The data in this table is sourced from UniChem at EBI.