RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0042547
RefMet name	Octafluorocyclobutane
Systematic name	octafluorocyclobutane
Synonyms	PubChem Synonyms
Exact mass	199.987224 (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	C4F8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	54318 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10
InChIKey	BCCOBQSFUDVTJQ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1(C(C(C1(F)F)(F)F)(F)F)(F)F Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organohalogen compounds
Main Class	Organohalogen compounds
Sub Class	Organofluorides
Distribution of Octafluorocyclobutane 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 Octafluorocyclobutane
External Links
Pubchem CID	8263
ChEBI ID	31007
HMDB ID	HMDB0031292
EPA CompTox	DTXCID7021811
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)