Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)\n\n

Chemical Info

molecular Image
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
Molecular Formula C7H7Br2N
Exact Mass 264.945 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QUTSYCOAZVHGGT-UHFFFAOYSA-N/CHMO0000595.2
License URL
Source https://www.chemotion-repository.net/inchikey/QUTSYCOAZVHGGT-UHFFFAOYSA-N/CHMO0000595.2
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-02-04T13:28:30.198260
MetadataModified 2025-02-04T13:28:30.198266
MetadataPublished 2025-01-20
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 256

Title : FAS-7703-74-4

Date : 20240419

Start time : 9.36 h

Instrument : spect

Label : CCP-3546

ID : 298159

Solvent : DMSO

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