PubChemLite - 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]+	528.97608	169.6
[M+Na]+	550.95802	172.6
[M-H]-	526.96152	175.9
[M+NH4]+	546.00262	178.3
[M+K]+	566.93196	181.7
[M+H-H2O]+	510.96606	157.3
[M+HCOO]-	572.96700	189.5
[M+CH3COO]-	586.98265	235.5
[M+Na-2H]-	548.94347	167.8
[M]+	527.96825	170.8
[M]-	527.96935	170.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.97608

169.6

[M+Na]+

550.95802

172.6

[M-H]-

526.96152

175.9

[M+NH4]+

546.00262

178.3

[M+K]+

566.93196

181.7

[M+H-H2O]+

510.96606

157.3

[M+HCOO]-

572.96700

189.5

[M+CH3COO]-

586.98265

235.5

[M+Na-2H]-

548.94347

167.8

[M]+

527.96825

170.8

[M]-

527.96935

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

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