PubChemLite - Bis(tridecafluorohexyl) disulphide (C12F26S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12F26S2/c13-1(14,5(21,22)9(29,30)31)3(17,18)7(25,26)11(35,36)39-40-12(37,38)8(27,28)4(19,20)2(15,16)6(23,24)10(32,33)34

InChIKey

OCCOAYPOGQDEOQ-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyldisulfanyl)hexane

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]+	702.90993	201.3
[M+Na]+	724.89187	202.2
[M-H]-	700.89537	206.0
[M+NH4]+	719.93647	210.5
[M+K]+	740.86581	216.9
[M+H-H2O]+	684.89991	188.4
[M+HCOO]-	746.90085	217.5
[M+CH3COO]-	760.91650	259.6
[M+Na-2H]-	722.87732	201.2
[M]+	701.90210	201.8
[M]-	701.90320	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

702.90993

201.3

[M+Na]+

724.89187

202.2

[M-H]-

700.89537

206.0

[M+NH4]+

719.93647

210.5

[M+K]+

740.86581

216.9

[M+H-H2O]+

684.89991

188.4

[M+HCOO]-

746.90085

217.5

[M+CH3COO]-

760.91650

259.6

[M+Na-2H]-

722.87732

201.2

[M]+

701.90210

201.8

[M]-

701.90320

201.8

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

Bis(tridecafluorohexyl) disulphide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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