Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C5H5N.ClH/c1-2-4-6-5-3-1;/h1-5H;1H
SMILES c1cccnc1.Cl
InChI Key AOJFQRQNPXYVLM-UHFFFAOYSA-N
Molecular Formula C5H6ClN
Exact Mass 115.561 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/AOJFQRQNPXYVLM-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/AOJFQRQNPXYVLM-UHFFFAOYSA-N/CHMO0000604
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-26
Related Molecule
  • pyridin-1-ium;chloride
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : FAS-Pyridin-UCl

    date : 20240815

    starting time : 10.23 h

    label : CCP-3580

    id : 321691

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.1 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    10176127 PubChem
    12777679 PubChem
    628-13-7 ACToR
    22666620 PubChem
    1U87419851 FDA SRS
    69401 PubChem
    15170555 PubChem: Thomson Pharma
    15170554 PubChem: Thomson Pharma
    SCHEMBL23609 SureChEMBL
    491173 eMolecules
    DTXSID6027262 EPA CompTox Dashboard
    CB0725473 ChemicalBook
    The data in this table is sourced from UniChem at EBI.