Dataset

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

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

Chemical Information

molecular Image
InChI InChI=1S/C12H6Br2S/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6H
SMILES Brc1ccc2c(c1)c1cc(Br)ccc1s2
InChI Key WNEXSUAHKVAPFK-UHFFFAOYSA-N
Molecular Formula C12H6Br2S
Exact Mass 342.049 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WNEXSUAHKVAPFK-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/WNEXSUAHKVAPFK-UHFFFAOYSA-N/CHMO0001150
Version
Author Henrik Tappert
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-02-26
Related Molecule
  • 2,8-dibromodibenzothiophene
    • Field Value
    Measurement Technique 1H–1H correlation spectroscopy
    Measurement Variables
    title : Apr12-2021

    date : 20210413

    starting time : 6.01 h

    label : HT-624

    id : 209460

    Solvent : chloroform-D1 (CDCl3)

    temperature : 297.9 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    631120 PubChem
    J356.433I Nikkaji
    1061960 eMolecules
    SCHEMBL216673 SureChEMBL
    16537415 PubChem: Thomson Pharma
    CB4158068 ChemicalBook
    MCULE-3944806867 Mcule
    ZINC000002173237 ZINC
    DTXSID40348155 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.