Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

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/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/WZADRGNQKQFMHI-UHFFFAOYSA-N/CHMO0000601
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 multiple bond coherence
    Measurement Variables
    date : 2025-07-17

    starting time : 04:45:40 UTC

    creator : Simone Gräßle

    label : CCP-3722

    id : 376695

    Solvent : DMSO

    temperature : 297.997791401781 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    29818197 surechembl
    658959 surechembl
    45119097 pubchem
    Molport-004-807-765 molport
    The data in this table is sourced from UniChem at EBI.