Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C7H4BrClN2/c8-6-4-2-1-3-5(6)7(9)10-11-7/h1-4H
SMILES Brc1ccccc1C1(Cl)N=N1
InChI Key ZDAXVNIURHFTEV-UHFFFAOYSA-N
Molecular Formula C7H4BrClN2
Exact Mass 231.477 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZDAXVNIURHFTEV-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/ZDAXVNIURHFTEV-UHFFFAOYSA-N/CHMO0000604
Version
Author Tilman Hans Köhler
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-05-21
Related Molecule
  • 3-(2-bromophenyl)-3-chlorodiazirine
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : Mar01-2024

    date : 20240302

    starting time : 4.21 h

    label : KT-779

    id : 297740

    Solvent : chloroform-D1 (CDCl3)

    temperature : 298.0 K

    PULPROG : hsqcedetgpsisp2.3

    number of scans : 4 scans

    instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    171392102 pubchem
    The data in this table is sourced from UniChem at EBI.