PubChemLite - 1-[2-[ethyl[(perfluorooctyl)sulfonyl]amino]ethyl] butanedioate potassium (C16H14F17NO6S)

Structural Information

Molecular Formula

SMILES

CCN(CCOC(=O)CCC(=O)O)S(=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/C16H14F17NO6S/c1-2-34(5-6-40-8(37)4-3-7(35)36)41(38,39)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h2-6H2,1H3,(H,35,36)

InChIKey

JGCPFJWTHOITQY-UHFFFAOYSA-N

Compound name

4-[2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethoxy]-4-oxobutanoic 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]+	672.03432	203.9
[M+Na]+	694.01626	208.2
[M-H]-	670.01976	217.1
[M+NH4]+	689.06086	219.5
[M+K]+	709.99020	219.0
[M+H-H2O]+	654.02430	192.6
[M+HCOO]-	716.02524	216.2
[M+CH3COO]-	730.04089	259.8
[M+Na-2H]-	692.00171	200.4
[M]+	671.02649	204.3
[M]-	671.02759	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

672.03432

203.9

[M+Na]+

694.01626

208.2

[M-H]-

670.01976

217.1

[M+NH4]+

689.06086

219.5

[M+K]+

709.99020

219.0

[M+H-H2O]+

654.02430

192.6

[M+HCOO]-

716.02524

216.2

[M+CH3COO]-

730.04089

259.8

[M+Na-2H]-

692.00171

200.4

[M]+

671.02649

204.3

[M]-

671.02759

204.3

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

1-[2-[ethyl[(perfluorooctyl)sulfonyl]amino]ethyl] butanedioate potassium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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