Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

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
MetadataPublished 2025-02-26
Related Molecule
  • 3-bromo-9H-carbazole
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : Oct07-2024

    Date : 20241008

    Start time : 5.06 h

    Label : HT-1574

    ID : 328794

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 298.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    CHEMBL5088566 chembl
    262450 surechembl
    30388549 surechembl
    252446 pubchem
    MASCEP CCDC
    Molport-000-144-467 molport
    The data in this table is sourced from UniChem at EBI.