Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C7H7Br2N/c8-4-6-2-1-3-7(5-9)10-6/h1-3H,4-5H2
SMILES	BrCc1cccc(n1)CBr
InChI Key	QUTSYCOAZVHGGT-UHFFFAOYSA-N
Exact Mass	264.945 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/QUTSYCOAZVHGGT-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/QUTSYCOAZVHGGT-UHFFFAOYSA-N/CHMO0000595
Version
Author	Fabian Schönle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:23:25.137968
MetadataModified	2024-09-23T09:23:07.536044
MetadataPublished	2024-04-30

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : FAS-Bis(Br-Ethyl)Pyridin Date : 20240427 Start time : 16.20 h Instrument : spect Label : FAS-19 ID : 115916 Solvent : DMSO

Data-Source Molecule ID	Data-Source
SCHEMBL245158	SureChEMBL
15949914	PubChem: Thomson Pharma
603610	PubChem
MCULE-9596280251	Mcule
RIPPUD	CCDC
J752.400E	Nikkaji
ZINC000002556953	ZINC
DTXSID70345314	EPA CompTox Dashboard
CB7192135	ChemicalBook
505158	eMolecules
The data in this table is sourced from UniChem at EBI.