Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C10H9F3O3/c1-9(16,8(14)15)6-3-2-4-7(5-6)10(11,12)13/h2-5,16H,1H3,(H,14,15)
SMILES OC(=O)C(c1cccc(c1)C(F)(F)F)(O)C
InChI Key XFZJIHDLEUDRJM-UHFFFAOYSA-N
Molecular Formula C10H9F3O3
Exact Mass 234.172 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XFZJIHDLEUDRJM-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/XFZJIHDLEUDRJM-UHFFFAOYSA-N/CHMO0000599
Version
Author Elena Foitzik
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-10-08
Related Molecule
  • 2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoic acid
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    title : X25298-DMSO

    date : 20241004

    starting time : 3.05 h

    label : EF-1164

    id : 327584

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    36560599 eMolecules
    MCULE-7946017510 Mcule
    SCHEMBL14815251 SureChEMBL
    54594624 PubChem
    The data in this table is sourced from UniChem at EBI.