Dataset

Perfluorooctanoic acid

This MassBank record with Accession MSBNK-Eawag-EQ00271751 contains the MS2 mass spectrum of Perfluorooctanoic acid with the InChIkey SNGREZUHAYWORS-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
SMILES OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key SNGREZUHAYWORS-UHFFFAOYSA-N
Molecular Formula C8HF15O2
Exact Mass 413.974 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-EQ00271751
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T10:35:09.378385
MetadataModified 2025-02-09T10:35:09.563275
MetadataPublished 2024-06-14
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
J65.650J Nikkaji
KEQREG CCDC
DTXSID8031865 EPA CompTox Dashboard
8PF PDBe
35549 ChEBI
87551007 PubChem: Drugs of the Future
CHEMBL172988 ChEMBL
SCHEMBL22556 SureChEMBL
MCULE-1103416295 Mcule
CB4256038 ChemicalBook
ZINC000006844606 ZINC
6578 Brenda
335-67-1 ACToR
947VD76D3L FDA SRS
15101126 PubChem: Thomson Pharma
9554 PubChem
PD053508 ProbesDrugs
485125 eMolecules
The data in this table is sourced from UniChem at EBI.