Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C31H20F15NO2/c1-18-7-9-20(10-8-18)17-47(23-6-4-3-5-21(23)14-11-19-12-15-22(49-2)16-13-19)24(48)25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)30(42,43)31(44,45)46/h3-10,12-13,15-16H,17H2,1-2H3
SMILES COc1ccc(cc1)C#Cc1ccccc1N(C(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cc1ccc(cc1)C
InChI Key FIXDPECESSBSFY-UHFFFAOYSA-N
Molecular Formula C31H20F15NO2
Exact Mass 723.472 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FIXDPECESSBSFY-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/FIXDPECESSBSFY-UHFFFAOYSA-N/CHMO0000470
Version
Author Helena Šimek
Maintainer Chemotion Repository
Language english
MetadataPublished 2022-09-15
Related Molecule
  • 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-N-[(4-methylphenyl)methyl]octanamide
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    164889714 PubChem
    The data in this table is sourced from UniChem at EBI.