Dataset

9Cl-PF3ONS (9-chlorohexadecafluoro-3-oxanonane-1-sulfonate) (major component of F-53B); LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU593454 contains the MS2 mass spectrum of 9Cl-PF3ONS (9-chlorohexadecafluoro-3-oxanonane-1-sulfonate) (major component of F-53B) with the InChIkey GGOUUEMCWBTDMT-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8HClF16O4S/c9-5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)29-7(22,23)8(24,25)30(26,27)28/h(H,26,27,28)
SMILES OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChI Key GGOUUEMCWBTDMT-UHFFFAOYSA-N
Molecular Formula C8HClF16O4S
Exact Mass 531.903 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU593454
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MetadataPublished 2020-04-11
Related Molecule
  • 2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    22568738 PubChem
    DTXSID80892506 EPA CompTox Dashboard
    SCHEMBL6129871 SureChEMBL
    ZINC000059096351 ZINC
    J3.166.590F Nikkaji
    The data in this table is sourced from UniChem at EBI.