Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-6-4-8(5-7-9)12(19)10-2-1-3-11(18)13(10)20/h1-7,20H,18H2
SMILES O=C(c1cccc(c1O)N)c1ccc(cc1)C(F)(F)F
InChI Key KYSBSEKKMCHBHE-UHFFFAOYSA-N
Exact Mass 281.230 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KYSBSEKKMCHBHE-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/KYSBSEKKMCHBHE-UHFFFAOYSA-N/CHMO0000593
Version
Author Thorsten Bach
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-04-21
Related Molecule
  • nfdi4chem-mol7542 (Unknown Molecule)
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2024-12-19

    Starting time : 18:23:07 UTC

    Creator : Philip Freund

    label : PFR-55

    id : 153993

    Solvent used for referencing : CDCl3

    temperature : 304.0057 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Name : Parameter file, TOPSPIN Version 3.2

    Version : Parameter file, TOPSPIN Version 3.2

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.