Perfluorododecanesulfonic acid (C12HF25O3S)

Structural Information

Molecular Formula

SMILES

C(C(C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C12HF25O3S/c13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35)2(15,16)4(19,20)6(23,24)8(27,28)10(31,32)12(36,37)41(38,39)40/h(H,38,39,40)

InChIKey

CFCRODHVHXGTPC-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane-1-sulfonic acid

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]+	700.932016	194.0
[M+Na]+	722.913958	195.4
[M-H]-	698.917464	205.0
[M+NH4]+	717.958563	205.5
[M+K]+	738.887898	209.7
[M+H-H2O]+	682.922000	179.6
[M+HCOO]-	744.922941	211.7
[M+CH3COO]-	758.938591	257.0
[M+Na-2H]-	720.899406	194.6
[M]+	699.92419142	194.7
[M]-	699.92528858	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.932016

194.0

[M+Na]+

722.913958

195.4

[M-H]-

698.917464

205.0

[M+NH4]+

717.958563

205.5

[M+K]+

738.887898

209.7

[M+H-H2O]+

682.922000

179.6

[M+HCOO]-

744.922941

211.7

[M+CH3COO]-

758.938591

257.0

[M+Na-2H]-

720.899406

194.6

[M]+

699.92419142

194.7

[M]-

699.92528858

194.7

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

Perfluorododecanesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe