Perfluorooctanesulfonic acid (C8HF17O3S)

Structural Information

Molecular Formula

C₈HF₁₇O₃S

SMILES

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

InChI

InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)

InChIKey

YFSUTJLHUFNCNZ-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-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]+	500.94478	162.1
[M+Na]+	522.92672	165.4
[M-H]-	498.93022	169.0
[M+NH4]+	517.97132	170.9
[M+K]+	538.90066	173.9
[M+H-H2O]+	482.93476	150.1
[M+HCOO]-	544.93570	182.7
[M+CH3COO]-	558.95135	230.7
[M+Na-2H]-	520.91217	161.2
[M]+	499.93695	163.5
[M]-	499.93805	163.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.94478

162.1

[M+Na]+

522.92672

165.4

[M-H]-

498.93022

169.0

[M+NH4]+

517.97132

170.9

[M+K]+

538.90066

173.9

[M+H-H2O]+

482.93476

150.1

[M+HCOO]-

544.93570

182.7

[M+CH3COO]-

558.95135

230.7

[M+Na-2H]-

520.91217

161.2

[M]+

499.93695

163.5

[M]-

499.93805

163.5

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

Perfluorooctanesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe