PubChemLite - 6:2 fluorotelomer thioether amido amine carboxylic acid (C17H21F13N2O3S)

Structural Information

Molecular Formula

SMILES

CN(C)CCCNC(=O)CC(C(=O)O)SCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C17H21F13N2O3S/c1-32(2)6-3-5-31-10(33)8-9(11(34)35)36-7-4-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h9H,3-8H2,1-2H3,(H,31,33)(H,34,35)

InChIKey

UOXQCULTEFPKHS-UHFFFAOYSA-N

Compound name

4-[3-(dimethylamino)propylamino]-4-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)butanoic 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]+	581.11378	202.7
[M+Na]+	603.09572	209.6
[M-H]-	579.09922	210.5
[M+NH4]+	598.14032	213.3
[M+K]+	619.06966	216.8
[M+H-H2O]+	563.10376	194.0
[M+HCOO]-	625.10470	208.8
[M+CH3COO]-	639.12035	254.9
[M+Na-2H]-	601.08117	197.2
[M]+	580.10595	198.1
[M]-	580.10705	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.11378

202.7

[M+Na]+

603.09572

209.6

[M-H]-

579.09922

210.5

[M+NH4]+

598.14032

213.3

[M+K]+

619.06966

216.8

[M+H-H2O]+

563.10376

194.0

[M+HCOO]-

625.10470

208.8

[M+CH3COO]-

639.12035

254.9

[M+Na-2H]-

601.08117

197.2

[M]+

580.10595

198.1

[M]-

580.10705

198.1

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

6:2 fluorotelomer thioether amido amine carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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