Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

InChI	InChI=1S/C7H4BrFN2/c8-5-2-1-4(3-10)7(11)6(5)9/h1-2H,11H2
SMILES	N#Cc1ccc(c(c1N)F)Br
InChI Key	JYLJOBZPUMLBHA-UHFFFAOYSA-N
Exact Mass	215.022 g/mol

Data and Resources

• 13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
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• 13c-nuclear-magneti...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

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

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Date : 2025-09-03 Start time : 22:37:47 UTC Creator : Sylvia Vanderheiden-Schroen Label : SVS-3987 ID : 385668 Solvent : CDCl3 Temperature : 297.998719615713 K K Puls programme : zgpg30 Number of scans : 1024 Instrument : Avance NEO 400 Name : TopSpin Date : 2025-09-03 Start time : 17:49:53 UTC Creator : Sylvia Vanderheiden-Schroen Label : SVS-3987 ID : 385668 Solvent : DMSO Temperature : 297.997132669313 K K Puls programme : zgpg30 Number of scans : 1024 Instrument : Avance NEO 400 Name : TopSpin

Data-Source Molecule ID	Data-Source
25411155	surechembl
99770094	pubchem
Molport-035-789-851	molport
The data in this table is sourced from UniChem at EBI.