Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C8H7FO2/c1-5(10)6-2-3-7(9)8(11)4-6/h2-4,11H,1H3
SMILES CC(=O)c1ccc(c(c1)O)F
InChI Key WZADRGNQKQFMHI-UHFFFAOYSA-N
Exact Mass 154.138 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WZADRGNQKQFMHI-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/WZADRGNQKQFMHI-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-11
Related Molecule
  • 1-(4-fluoro-3-hydroxyphenyl)ethanone
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    date : 2025-07-17

    starting time : 04:09:36 UTC

    creator : Simone Gräßle

    label : CCP-3722

    id : 376695

    Solvent : DMSO

    temperature : 298.038213621411 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    SCHEMBL658959 SureChEMBL
    31526288 eMolecules
    ZINC000036533668 ZINC
    DTXSID20668883 EPA CompTox Dashboard
    45119097 PubChem
    CB61862324 ChemicalBook
    The data in this table is sourced from UniChem at EBI.