6:2 fluorotelomer sulfinyl amido sulfonic acid (C15H18F13NO5S2)

Structural Information

Molecular Formula

SMILES

CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C15H18F13NO5S2/c1-9(2,7-36(32,33)34)29-8(30)3-5-35(31)6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3-7H2,1-2H3,(H,29,30)(H,32,33,34)

InChIKey

AQNDOJSDPBVJMJ-UHFFFAOYSA-N

Compound name

2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propanoylamino]propane-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]+	604.049176	195.5
[M+Na]+	626.031118	197.7
[M-H]-	602.034624	202.3
[M+NH4]+	621.075723	205.4
[M+K]+	642.005058	206.9
[M+H-H2O]+	586.039160	183.4
[M+HCOO]-	648.040101	208.0
[M+CH3COO]-	662.055751	247.3
[M+Na-2H]-	624.016566	189.7
[M]+	603.04135142	197.3
[M]-	603.04244858	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.049176

195.5

[M+Na]+

626.031118

197.7

[M-H]-

602.034624

202.3

[M+NH4]+

621.075723

205.4

[M+K]+

642.005058

206.9

[M+H-H2O]+

586.039160

183.4

[M+HCOO]-

648.040101

208.0

[M+CH3COO]-

662.055751

247.3

[M+Na-2H]-

624.016566

189.7

[M]+

603.04135142

197.3

[M]-

603.04244858

197.3

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

6:2 fluorotelomer sulfinyl amido sulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe