Dataset

high-resolution electrospray ionisation mass spectrometry (HRESIMS)

dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS)

Chemical Information

molecular Image
InChI InChI=1S/C13H10F3IO3/c14-13(15,16)7-3-4-8-9(6-7)11(17)10(2-1-5-18)20-12(8)19/h3-4,6,18H,1-2,5H2
SMILES OCCCc1oc(=O)c2c(c1I)cc(cc2)C(F)(F)F
InChI Key PTPZPFDDWCUHOJ-UHFFFAOYSA-N
Molecular Formula C13H10F3IO3
Exact Mass 398.116 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PTPZPFDDWCUHOJ-UHFFFAOYSA-N/CHMO0000485
License URL
Source https://www.chemotion-repository.net/inchikey/PTPZPFDDWCUHOJ-UHFFFAOYSA-N/CHMO0000485
Version
Author Irina Balova
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-06-02
Related Molecule
  • 3-(3-hydroxypropyl)-4-iodo-6-(trifluoromethyl)isochromen-1-one
    • Field Value
    Measurement Technique high-resolution electrospray ionisation mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    168301079 pubchem
    The data in this table is sourced from UniChem at EBI.