Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C14H8F3NOS/c15-14(16,17)9-3-6-12-11(7-9)18-13(20-12)8-1-4-10(19)5-2-8/h1-7,19H
SMILES Oc1ccc(cc1)c1nc2c(s1)ccc(c2)C(F)(F)F
InChI Key JFDRLDCIZJRMON-UHFFFAOYSA-N
Molecular Formula C14H8F3NOS
Exact Mass 295.280 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JFDRLDCIZJRMON-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/JFDRLDCIZJRMON-UHFFFAOYSA-N/CHMO0000595
Version
Author Jérôme Wagner
Maintainer Chemotion Repository
Language english
MetadataPublished 2020-02-28
Related Molecule
  • 4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL456993 ChEMBL
    ZINC000001663736 ZINC
    404999 PubChem
    SCHEMBL4804958 SureChEMBL
    2873053 eMolecules
    MCULE-6910021810 Mcule
    The data in this table is sourced from UniChem at EBI.