PubChemLite - 1h,1h,2h,2h-perfluorooctanesulfonic acid (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	174.6
[M+Na]+	450.96442	182.7
[M-H]-	426.96792	158.5
[M+NH4]+	446.00902	161.8
[M+K]+	466.93836	179.1
[M+H-H2O]+	410.97246	160.9
[M+HCOO]-	472.97340	176.2
[M+CH3COO]-	486.98905	218.8
[M+Na-2H]-	448.94987	177.8
[M]+	427.97465	157.2
[M]-	427.97575	157.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.98248

174.6

[M+Na]+

450.96442

182.7

[M-H]-

426.96792

158.5

[M+NH4]+

446.00902

161.8

[M+K]+

466.93836

179.1

[M+H-H2O]+

410.97246

160.9

[M+HCOO]-

472.97340

176.2

[M+CH3COO]-

486.98905

218.8

[M+Na-2H]-

448.94987

177.8

[M]+

427.97465

157.2

[M]-

427.97575

157.2

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

1h,1h,2h,2h-perfluorooctanesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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