PubChemLite - 1-octanesulfonic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro- (C8H5F13O3S)

Structural Information

Molecular Formula

C₈H₅F₁₃O₃S

SMILES

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

InChI

InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)

InChIKey

VIONGDJUYAYOPU-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-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]+	428.98248	182.6
[M+Na]+	450.96442	182.3
[M+NH4]+	446.00902	181.5
[M+K]+	466.93836	181.0
[M-H]-	426.96792	177.9
[M+Na-2H]-	448.94987	180.4
[M]+	427.97465	181.1
[M]-	427.97575	181.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.98248

182.6

[M+Na]+

450.96442

182.3

[M+NH4]+

446.00902

181.5

[M+K]+

466.93836

181.0

[M-H]-

426.96792

177.9

[M+Na-2H]-

448.94987

180.4

[M]+

427.97465

181.1

[M]-

427.97575

181.1

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

1-octanesulfonic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe