Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C8H6ClFO3/c9-4-1-2-5(6(10)3-4)7(11)8(12)13/h1-3,7,11H,(H,12,13)
SMILES OC(=O)C(c1ccc(cc1F)Cl)O
InChI Key HBKBYSVGPUCTEK-UHFFFAOYSA-N
Molecular Formula C8H6ClFO3
Exact Mass 204.583 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HBKBYSVGPUCTEK-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/HBKBYSVGPUCTEK-UHFFFAOYSA-N/CHMO0000601
Version
Author Elena Foitzik
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-10-08
Related Molecule
  • 2-(4-chloro-2-fluorophenyl)-2-hydroxyacetic acid
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    title : X25297-DMSO

    date : 20241003

    starting time : 19.36 h

    label : EF-1163

    id : 327583

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    23972666 surechembl
    79021855 pubchem
    Molport-006-825-682 molport
    The data in this table is sourced from UniChem at EBI.