Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

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

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/XLHCHVUFUPJPEO-UHFFFAOYSA-N/CHMO0001146
License URL
Source	https://www.chemotion-repository.net/inchikey/XLHCHVUFUPJPEO-UHFFFAOYSA-N/CHMO0001146
Version
Author	Aleksandra Vranic
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2026-02-03
Related Molecule

Field	Value
Measurement Technique	1H–13C heteronuclear single quantum coherence
Measurement Variables	title : Jul12-2024 date : 20240713 starting time : 13.10 h label : SAW-56 id : 314674 Solvent : DMSO temperature : 298.8 K PULPROG : hsqcedetgpsisp2.3 number of scans : 4 scans 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.