Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C6H4ClF3N2/c7-4-1-3(6(8,9)10)2-12-5(4)11/h1-2H,(H2,11,12)
SMILES Nc1ncc(cc1Cl)C(F)(F)F
InChI Key WXNPZQIRDCDLJD-UHFFFAOYSA-N
Molecular Formula C6H4ClF3N2
Exact Mass 196.558 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WXNPZQIRDCDLJD-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/WXNPZQIRDCDLJD-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-01-08
Related Molecule
  • 3-chloro-5-(trifluoromethyl)pyridin-2-amine
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    Data-Source Molecule ID Data-Source
    GITKUQ CCDC
    J43.111G Nikkaji
    194671 ChEBI
    CHEMBL5407211 ChEMBL
    ZINC000018996097 ZINC
    DTXSID00345807 EPA CompTox Dashboard
    CB2331315 ChemicalBook
    CB9331314 ChemicalBook
    501242 eMolecules
    16215251 PubChem: Thomson Pharma
    SCHEMBL119730 SureChEMBL
    MCULE-8456766174 Mcule
    20200941 NMRShiftDB
    607248 PubChem
    The data in this table is sourced from UniChem at EBI.