PubChemLite - 8:2 fluorotelomer thioether amido sulfonic acid (C17H18F17NO4S2)

Structural Information

Molecular Formula

SMILES

CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(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/C17H18F17NO4S2/c1-9(2,7-41(37,38)39)35-8(36)3-5-40-6-4-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h3-7H2,1-2H3,(H,35,36)(H,37,38,39)

InChIKey

JPUVFTMCVQSFAF-UHFFFAOYSA-N

Compound name

2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoylamino]-2-methylpropane-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]+	688.04788	205.9
[M+Na]+	710.02982	206.7
[M-H]-	686.03332	213.1
[M+NH4]+	705.07442	215.6
[M+K]+	726.00376	219.4
[M+H-H2O]+	670.03786	191.2
[M+HCOO]-	732.03880	219.4
[M+CH3COO]-	746.05445	259.4
[M+Na-2H]-	708.01527	200.5
[M]+	687.04005	207.7
[M]-	687.04115	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

688.04788

205.9

[M+Na]+

710.02982

206.7

[M-H]-

686.03332

213.1

[M+NH4]+

705.07442

215.6

[M+K]+

726.00376

219.4

[M+H-H2O]+

670.03786

191.2

[M+HCOO]-

732.03880

219.4

[M+CH3COO]-

746.05445

259.4

[M+Na-2H]-

708.01527

200.5

[M]+

687.04005

207.7

[M]-

687.04115

207.7

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

8:2 fluorotelomer thioether amido sulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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