Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C10H9BrO4/c1-6(12)15-9-4-2-3-7(13)10(9)8(14)5-11/h2-4,13H,5H2,1H3
SMILES BrCC(=O)c1c(cccc1O)OC(=O)C
InChI Key GHBMCQRVMQONSY-UHFFFAOYSA-N
Molecular Formula C10H9BrO4
Exact Mass 273.080 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GHBMCQRVMQONSY-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/GHBMCQRVMQONSY-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-30
Related Molecule
  • [2-(2-bromoacetyl)-3-hydroxyphenyl] acetate
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : SG-V4133 (8-13)

    date : 20240228

    starting time : 6.16 h

    label : SG-3570

    id : 297713

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    171920682 pubchem
    The data in this table is sourced from UniChem at EBI.