Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

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/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/WNEXSUAHKVAPFK-UHFFFAOYSA-N/CHMO0001146
Version
Author Henrik Tappert
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-02-26
Related Molecule
  • 2,8-dibromodibenzothiophene
    • Field Value
    Measurement Technique 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    title : Apr12-2021

    date : 20210413

    starting time : 5.55 h

    label : HT-624

    id : 209460

    Solvent : chloroform-D1 (CDCl3)

    temperature : 298.1 K

    PULPROG : hsqcedetgpsisp2.3

    number of scans : 4 scans

    instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    216673 surechembl
    29432245 surechembl
    631120 pubchem
    Molport-000-225-905 molport
    The data in this table is sourced from UniChem at EBI.