Dataset

PFECHS

This MassBank record with Accession MSBNK-Eawag-EQ01146854 contains the MS2 mass spectrum of PFECHS with the InChIkey ICKAEAFPESRWOT-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C8HF15O3S/c9-1(4(14,15)8(21,22)23)2(10,11)5(16,17)7(20,27(24,25)26)6(18,19)3(1,12)13/h(H,24,25,26)
SMILES C1(C(C(C(C(C1(F)F)(F)F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)F
InChI Key ICKAEAFPESRWOT-UHFFFAOYSA-N
Molecular Formula C8HF15O3S
Exact Mass 461.941 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01146854
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T09:54:28.425574
MetadataModified 2025-02-09T09:54:28.613166
MetadataPublished 2024-05-15
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
DTXSID70275965 EPA CompTox Dashboard
ZINC000095681834 ZINC
101650 PubChem
SCHEMBL316953 SureChEMBL
The data in this table is sourced from UniChem at EBI.