Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C8H6BrFO2/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,11H,4H2
SMILES BrCC(=O)c1ccc(c(c1)O)F
InChI Key XKYNUWXCDDWJFK-UHFFFAOYSA-N
Exact Mass 233.034 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XKYNUWXCDDWJFK-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/XKYNUWXCDDWJFK-UHFFFAOYSA-N/CHMO0000601
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-01-21
Related Molecule
  • 2-bromo-1-(4-fluoro-3-hydroxyphenyl)ethanone
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    date : 2025-07-19

    starting time : 02:38:19 UTC

    creator : Simone Gräßle

    label : SG-4009

    id : 376701

    Solvent : CDCl3

    temperature : 297.997611747472 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    126970439 pubchem
    The data in this table is sourced from UniChem at EBI.