PubChemLite - Perfluoroheptanesulfonic acid (C7HF15O3S)

Structural Information

Molecular Formula

C₇HF₁₅O₃S

SMILES

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

InChI

InChI=1S/C7HF15O3S/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25/h(H,23,24,25)

InChIKey

OYGQVDSRYXATEL-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-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]+	450.94795	176.8
[M+Na]+	472.92989	158.4
[M-H]-	448.93339	160.0
[M+NH4]+	467.97449	162.3
[M+K]+	488.90383	182.1
[M+H-H2O]+	432.93793	162.3
[M+HCOO]-	494.93887	175.7
[M+CH3COO]-	508.95452	222.3
[M+Na-2H]-	470.91534	180.7
[M]+	449.94012	156.1
[M]-	449.94122	156.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.94795

176.8

[M+Na]+

472.92989

158.4

[M-H]-

448.93339

160.0

[M+NH4]+

467.97449

162.3

[M+K]+

488.90383

182.1

[M+H-H2O]+

432.93793

162.3

[M+HCOO]-

494.93887

175.7

[M+CH3COO]-

508.95452

222.3

[M+Na-2H]-

470.91534

180.7

[M]+

449.94012

156.1

[M]-

449.94122

156.1

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

Perfluoroheptanesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe