Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

InChI	InChI=1S/C14H9Br/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H
SMILES	Brc1ccc(cc1)C#Cc1ccccc1
InChI Key	XLHCHVUFUPJPEO-UHFFFAOYSA-N
Exact Mass	257.125 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/XLHCHVUFUPJPEO-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/XLHCHVUFUPJPEO-UHFFFAOYSA-N/CHMO0000595
Version
Author	Aleksandra Vranic
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2026-02-03
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Title : Jul12-2024 Date : 20240713 Start time : 12.39 h Label : SAW-56 ID : 314674 Solvent : DMSO Temperature : 298.8 K K Puls programme : zgpg30 Number of scans : 1024 Instrument : Avance NEO

Data-Source Molecule ID	Data-Source
651586	surechembl
290888	pubchem
XIQCOP	CCDC
Molport-001-785-839	molport
The data in this table is sourced from UniChem at EBI.