39108-34-4 (C10H5F17O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30)

InChIKey

ALVYVCQIFHTIRD-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-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]+	528.976076	169.6
[M+Na]+	550.958018	172.6
[M-H]-	526.961524	175.9
[M+NH4]+	546.002623	178.3
[M+K]+	566.931958	181.7
[M+H-H2O]+	510.966060	157.3
[M+HCOO]-	572.967001	189.5
[M+CH3COO]-	586.982651	235.5
[M+Na-2H]-	548.943466	167.8
[M]+	527.96825142	170.8
[M]-	527.96934858	170.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.976076

169.6

[M+Na]+

550.958018

172.6

[M-H]-

526.961524

175.9

[M+NH4]+

546.002623

178.3

[M+K]+

566.931958

181.7

[M+H-H2O]+

510.966060

157.3

[M+HCOO]-

572.967001

189.5

[M+CH3COO]-

586.982651

235.5

[M+Na-2H]-

548.943466

167.8

[M]+

527.96825142

170.8

[M]-

527.96934858

170.8

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

39108-34-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe