Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C 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/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/QCOIWEBIQVDGKJ-UHFFFAOYSA-N/CHMO0000595
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 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : KSS-R28_DMSO

    Date : 20240111

    Start time : 7.24 h

    Label : KSS-78

    ID : 287529

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 4096

    Instrument : spect

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