Dataset

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

Chemical Info

InChI	InChI=1S/C11H9BrN2/c12-9-3-5-10(6-4-9)14-8-11-2-1-7-13-11/h1-8,13H/b14-8+
SMILES	Brc1ccc(cc1)/N=C/c1ccc[nH]1
InChI Key	XZDGUUWUWKTGNG-RIYZIHGNSA-N
Exact Mass	249.107 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/XZDGUUWUWKTGNG-RIYZIHGNSA-N/CHMO0001146
License URL
Source	https://www.chemotion-repository.net/inchikey/XZDGUUWUWKTGNG-RIYZIHGNSA-N/CHMO0001146
Version
Author	Valentina Ferraro
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:19:46.048378
MetadataModified	2024-09-23T09:22:56.016043
MetadataPublished	2024-04-17

Field	Value
Measurement Technique	1H–13C heteronuclear single quantum coherence
Measurement Variables	temperature : 298.0 K PULPROG : hsqcedetgpsisp2.3 number of scans : 8 scans title : Oct27-2023-braese date : 20231027 starting time : 8.42 h instrument : spect label : VF-412 id : 106661 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
25844731	eMolecules
SCHEMBL2255726	SureChEMBL
The data in this table is sourced from UniChem at EBI.