Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

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

• 13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
  Go to source

• 13c-nuclear-magneti...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/CNKCTXYYABVMLS-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/CNKCTXYYABVMLS-UHFFFAOYSA-N/CHMO0000595
Version
Author	Stefan Bräse
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-09-16
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Date : 2025-09-15 Start time : 21:28:11 UTC Creator : Sylvia Vanderheiden-Schroen Label : SVS-4002 ID : 387273 Solvent : DMSO Temperature : 298.000276619729 K K Puls programme : zgpg30 Number of scans : 1024 Instrument : Avance NEO 400 Name : TopSpin Date : 2025-09-16 Start time : 01:05:34 UTC Creator : Sylvia Vanderheiden-Schroen Label : SVS-4002 ID : 387273 Solvent : CDCl3 Temperature : 297.999198693872 K K Puls programme : zgpg30 Number of scans : 1024 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.