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/C12H8BrN/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,14H
SMILES Brc1ccc2c(c1)c1ccccc1[nH]2
InChI Key LTBWKAYPXIIVPC-UHFFFAOYSA-N
Molecular Formula C12H8BrN
Exact Mass 246.103 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LTBWKAYPXIIVPC-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/LTBWKAYPXIIVPC-UHFFFAOYSA-N/CHMO0000595
Version
Author Henrik Tappert
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-02-25T11:56:40.938325
MetadataModified 2025-02-25T12:03:30.388756
MetadataPublished
Related Molecule
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 298.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : Oct07-2024

Date : 20241008

Start time : 5.06 h

Instrument : Avance NEO

Label : HT-1574

ID : 328794

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
721058 eMolecules
SCHEMBL262450 SureChEMBL
16485470 PubChem: Thomson Pharma
1592-95-6 ACToR
CHEMBL5088566 ChEMBL
252446 PubChem
CB2444848 ChemicalBook
10021634 NMRShiftDB
MCULE-7407425602 Mcule
ZINC000000160335 ZINC
J848.336A Nikkaji
MASCEP CCDC
The data in this table is sourced from UniChem at EBI.