PubChemLite - Perfluorohexanesulfonic acid (C6HF13O3S)

Structural Information

Molecular Formula

C₆HF₁₃O₃S

SMILES

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

InChI

InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)

InChIKey

QZHDEAJFRJCDMF-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-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]+	400.95116	165.9
[M+Na]+	422.93310	174.8
[M-H]-	398.93660	150.7
[M+NH4]+	417.97770	154.0
[M+K]+	438.90704	171.6
[M+H-H2O]+	382.94114	152.6
[M+HCOO]-	444.94208	169.1
[M+CH3COO]-	458.95773	213.5
[M+Na-2H]-	420.91855	170.0
[M]+	399.94333	147.8
[M]-	399.94443	147.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.95116

165.9

[M+Na]+

422.93310

174.8

[M-H]-

398.93660

150.7

[M+NH4]+

417.97770

154.0

[M+K]+

438.90704

171.6

[M+H-H2O]+

382.94114

152.6

[M+HCOO]-

444.94208

169.1

[M+CH3COO]-

458.95773

213.5

[M+Na-2H]-

420.91855

170.0

[M]+

399.94333

147.8

[M]-

399.94443

147.8

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

Perfluorohexanesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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