Dataset

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

Chemical Info

InChI	InChI=1S/C8H10BrN/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6H2,1H3
SMILES	CNCc1cccc(c1)Br
InChI Key	QCEANFBGRBLXHN-UHFFFAOYSA-N
Exact Mass	200.076 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/QCEANFBGRBLXHN-UHFFFAOYSA-N/CHMO0001146
License URL
Source	https://www.chemotion-repository.net/inchikey/QCEANFBGRBLXHN-UHFFFAOYSA-N/CHMO0001146
Version
Author	Jana Alpin
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:06:51.935331
MetadataModified	2024-09-23T09:22:27.218330
MetadataPublished	2024-02-26

Field	Value
Measurement Technique	1H–13C heteronuclear single quantum coherence
Measurement Variables	temperature : 300.0 K PULPROG : hsqcedetgp number of scans : 2 scans title : JAL-CCP-3704 (CDCl3) date : 20240214 starting time : 11.10 h instrument : spect label : JAL-3 id : 112163 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
CHEMBL1183004	ChEMBL
525092	eMolecules
457588	PubChem
SCHEMBL662360	SureChEMBL
67344-77-8	ACToR
DTXSID80217694	EPA CompTox Dashboard
ZINC000000516930	ZINC
CB1329230	ChemicalBook
The data in this table is sourced from UniChem at EBI.