Perfluoro-5,5'-bis(trifluoromethyl)-1,1'-bicyclohexyl (C14F26)

Structural Information

Molecular Formula

SMILES

C1(C(C(C(C(C1(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)(C2(C(C(C(C(C2(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)F)F

InChI

InChI=1S/C14F26/c15-1(5(19,20)3(17,13(35,36)37)9(27,28)11(31,32)7(1,23)24)2(16)6(21,22)4(18,14(38,39)40)10(29,30)12(33,34)8(2,25)26

InChIKey

FDFOVWJGNPGGIZ-UHFFFAOYSA-N

Compound name

1-[1,2,2,3,3,4,4,5,6,6-decafluoro-5-(trifluoromethyl)cyclohexyl]-1,2,2,3,3,4,4,5,6,6-decafluoro-5-(trifluoromethyl)cyclohexane

Related CIDs

2D Structure

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]+	662.965776	184.2
[M+Na]+	684.947718	204.4
[M-H]-	660.951224	174.1
[M+NH4]+	679.992323	202.5
[M+K]+	700.921658	200.6
[M+H-H2O]+	644.955760	174.2
[M+HCOO]-	706.956701	177.6
[M+CH3COO]-	720.972351	256.2
[M+Na-2H]-	682.933166	185.9
[M]+	661.95795142	160.6
[M]-	661.95904858	160.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.965776

184.2

[M+Na]+

684.947718

204.4

[M-H]-

660.951224

174.1

[M+NH4]+

679.992323

202.5

[M+K]+

700.921658

200.6

[M+H-H2O]+

644.955760

174.2

[M+HCOO]-

706.956701

177.6

[M+CH3COO]-

720.972351

256.2

[M+Na-2H]-

682.933166

185.9

[M]+

661.95795142

160.6

[M]-

661.95904858

160.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Perfluoro-5,5'-bis(trifluoromethyl)-1,1'-bicyclohexyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe