RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0040598
RefMet name	Perfluorobutanesulfonic acid
Systematic name	1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
Synonyms	PubChem Synonyms
Exact mass	299.950269 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C4HF9O3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	74801 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)
InChIKey	JGTNAGYHADQMCM-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organohalogen compounds
Main Class	Alkyl halides
Sub Class	Perfluoroalkyl sulfonic acids
Distribution of Perfluorobutanesulfonic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Perfluorobutanesulfonic acid
External Links
Pubchem CID	67815
ChEBI ID	132446
HMDB ID	HMDB0246220
EPA CompTox	DTXCID3010030
Spectral data for Perfluorobutanesulfonic acid standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)