Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C10H5F3N2O3/c11-10(12,13)7-8(16)15-5-2-1-4(9(17)18)3-6(5)14-7/h1-3H,(H,15,16)(H,17,18)
SMILES OC(=O)c1ccc2c(c1)nc(c(=O)[nH]2)C(F)(F)F
InChI Key QCOIWEBIQVDGKJ-UHFFFAOYSA-N
Molecular Formula C10H5F3N2O3
Exact Mass 258.154 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QCOIWEBIQVDGKJ-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/QCOIWEBIQVDGKJ-UHFFFAOYSA-N/CHMO0000593
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-03-14
Related Molecule
  • 2-oxo-3-(trifluoromethyl)-1H-quinoxaline-6-carboxylic acid
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : KSS-R28_DMSO

    date : 20240110

    starting time : 11.11 h

    label : KSS-78

    id : 287529

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    154312066 pubchem
    The data in this table is sourced from UniChem at EBI.