Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

• 13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
  Explore

  • More information
  • Go to resource

• 13c-nuclear-magneti...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/QCEANFBGRBLXHN-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/QCEANFBGRBLXHN-UHFFFAOYSA-N/CHMO0000595
Version
Author	Jana Alpin
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:06:47.485406
MetadataModified	2024-09-23T09:22:25.975359
MetadataPublished	2024-02-26

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 512 Title : JAL-CCP-3704 (CDCl3) Date : 20240214 Start time : 10.38 h Instrument : spect Label : JAL-3 ID : 112163 Solvent : chloroform-D1 (CDCl3)

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