Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C6H4ClN3/c7-6(9-10-6)5-1-3-8-4-2-5/h1-4H
SMILES ClC1(N=N1)c1ccncc1
InChI Key OUJXCGRKTFGYJS-UHFFFAOYSA-N
Molecular Formula C6H4ClN3
Exact Mass 153.569 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OUJXCGRKTFGYJS-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/OUJXCGRKTFGYJS-UHFFFAOYSA-N/CHMO0000604
Version
Author Tilman Hans Köhler
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-05-21
Related Molecule
  • 4-(3-chlorodiazirin-3-yl)pyridine
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : Jan31-2024

    date : 20240201

    starting time : 5.18 h

    label : KT-689

    id : 293399

    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
    12619858 PubChem
    J315.104B Nikkaji
    The data in this table is sourced from UniChem at EBI.