Dataset

heteronuclear single quantum coherence (HSQC)

Chemical Information

InChI	InChI=1S/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2
SMILES	Brc1cc2CCc3ccc(CCc1cc2)cc3Br
InChI Key	QDMAXRJHDMKTQH-UHFFFAOYSA-N
Molecular Formula	C16H14Br2
Exact Mass	366.090 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/QDMAXRJHDMKTQH-UHFFFAOYSA-N/CHMO0000604.1
License URL
Source	https://www.chemotion-repository.net/inchikey/QDMAXRJHDMKTQH-UHFFFAOYSA-N/CHMO0000604.1
Version
Author	Stefan Bräse
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2026-03-17
Related Molecule

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	date : 2024-01-05 starting time : 01:09:46 UTC creator : Yuting Li label : YTL-123 id : 234518 Solvent : CDCl3 temperature : 297.9844 K PULPROG : cosygpppqf number of scans : 1 scans instrument : Avance NEO Name : TopSpin

Data-Source Molecule ID	Data-Source
29561995	surechembl
4612611	surechembl
5200652	pubchem
BRPCYP	CCDC
DTXSID60985208	comptox
Molport-003-912-308	molport
The data in this table is sourced from UniChem at EBI.