2-(perfluorododecyl)ethane-1-sulfonic acid (C14H5F25O3S)

Structural Information

Molecular Formula

SMILES

C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C14H5F25O3S/c15-3(16,1-2-43(40,41)42)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h1-2H2,(H,40,41,42)

InChIKey

HROXNRPVGFCRKZ-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecane-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]+	728.963276	200.7
[M+Na]+	750.945218	201.8
[M-H]-	726.948724	211.1
[M+NH4]+	745.989823	212.0
[M+K]+	766.919158	216.5
[M+H-H2O]+	710.953260	186.0
[M+HCOO]-	772.954201	217.7
[M+CH3COO]-	786.969851	260.7
[M+Na-2H]-	748.930666	200.5
[M]+	727.95545142	201.3
[M]-	727.95654858	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

728.963276

200.7

[M+Na]+

750.945218

201.8

[M-H]-

726.948724

211.1

[M+NH4]+

745.989823

212.0

[M+K]+

766.919158

216.5

[M+H-H2O]+

710.953260

186.0

[M+HCOO]-

772.954201

217.7

[M+CH3COO]-

786.969851

260.7

[M+Na-2H]-

748.930666

200.5

[M]+

727.95545142

201.3

[M]-

727.95654858

201.3

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

2-(perfluorododecyl)ethane-1-sulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe