Dataset

4,4,5,5,6,6,6-Heptafluorohexanoic acid; LC-ESI-QTOF; MS2; 40 V

This MassBank record with Accession MSBNK-BAFG-CSL23111013985 contains the MS2 mass spectrum of 4,4,5,5,6,6,6-Heptafluorohexanoic acid with the InChIkey ISFKSWMQWIRDNC-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15)
SMILES C(CC(C(C(F)(F)F)(F)F)(F)F)C(=O)O
InChI Key ISFKSWMQWIRDNC-UHFFFAOYSA-N
Molecular Formula C6H5F7O2
Exact Mass 242.018 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL23111013985
Version
Author
Maintainer
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MetadataPublished 2023-11-10
Related Molecule
  • 4,4,5,5,6,6,6-heptafluorohexanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:177060 chebi
    866227 surechembl
    2774909 pubchem
    PD166933 probes_and_drugs
    Molport-000-156-200 molport
    The data in this table is sourced from UniChem at EBI.