Dataset

1H--1H correlation spectroscopy (1H-1H COSY)

dataset for 1H--1H correlation spectroscopy (1H-1H COSY)\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/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/LTBWKAYPXIIVPC-UHFFFAOYSA-N/CHMO0001150
Version
Author Henrik Tappert
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-02-25T11:56:36.335080
MetadataModified 2025-02-25T12:03:25.244483
MetadataPublished
Related Molecule
  • 3-bromo-9H-carbazole
    • Field Value
    Measurement Technique 1H–1H correlation spectroscopy
    Measurement Variables
    temperature : 298.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    title : Oct07-2024

    date : 20241007

    starting time : 17.27 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.