CID 12872777

Perfluoro(4-ethyl-3,4-dimethylhexane)

Structural Information

Molecular Formula

C₁₀F₂₂

SMILES

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

InChI

InChI=1S/C10F22/c11-2(7(21,22)23,5(16,17)10(30,31)32)1(6(18,19)20,3(12,13)8(24,25)26)4(14,15)9(27,28)29

InChIKey

MORRHGXSKNTVCN-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,5,5,6,6,6-undecafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hexane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 537.96484 Da
Monoisotopic Mass: 8.1
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]+	538.972116	170.2
[M+Na]+	560.954058	175.5
[M-H]-	536.957564	178.3
[M+NH4]+	555.998663	180.1
[M+K]+	576.927998	186.0
[M+H-H2O]+	520.962100	158.7
[M+HCOO]-	582.963041	190.6
[M+CH3COO]-	596.978691	242.0
[M+Na-2H]-	558.939506	171.9
[M]+	537.96429142	168.4
[M]-	537.96538858	168.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe