CID 3028220

1-(perfluorohexyl)hexane

Structural Information

Molecular Formula

C₁₂H₁₃F₁₃

SMILES

CCCCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C12H13F13/c1-2-3-4-5-6-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-6H2,1H3

InChIKey

UXOMJEKWJPXIKA-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorododecane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 73
Patents: 404.08096 Da
Monoisotopic Mass: 7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	405.08824	182.9
[M+Na]+	427.07018	190.8
[M-H]-	403.07368	168.3
[M+NH4]+	422.11478	167.8
[M+K]+	443.04412	186.7
[M+H-H2O]+	387.07822	168.9
[M+HCOO]-	449.07916	182.6
[M+CH3COO]-	463.09481	224.8
[M+Na-2H]-	425.05563	184.1
[M]+	404.08041	164.3
[M]-	404.08151	164.3

Literature stripe

literature stripe

Patent stripe

patents stripe