Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C5H6F3NO3/c1-2(3(10)11)9-4(12)5(6,7)8/h2H,1H3,(H,9,12)(H,10,11)
SMILES CC(C(=O)O)NC(=O)C(F)(F)F
InChI Key WLVJROFMCNWTBX-UHFFFAOYSA-N
Molecular Formula C5H6F3NO3
Exact Mass 185.101 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WLVJROFMCNWTBX-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/WLVJROFMCNWTBX-UHFFFAOYSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • 2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL1681789 SureChEMBL
    291682 PubChem
    20246807 NMRShiftDB
    J2.482.604J Nikkaji
    103697 Brenda
    The data in this table is sourced from UniChem at EBI.