PubChemLite - N-(carboxymethyl)-n,n-dimethyl-3-(methyl((perfluorohexyl)ethylsulfonyl)amino)-1-propanaminium (C16H22F13N2O4S)

Structural Information

Molecular Formula

SMILES

CN(CCC[N+](C)(C)CC(=O)O)S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C16H21F13N2O4S/c1-30(6-4-7-31(2,3)9-10(32)33)36(34,35)8-5-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h4-9H2,1-3H3/p+1

InChIKey

IXKVVULTIBZSFS-UHFFFAOYSA-O

Compound name

carboxymethyl-dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azanium

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]+	586.11653	210.2
[M+Na]+	608.09847	215.7
[M-H]-	584.10197	221.7
[M+NH4]+	603.14307	222.6
[M+K]+	624.07241	222.0
[M+H-H2O]+	568.10651	194.9
[M+HCOO]-	630.10745	226.7
[M+CH3COO]-	644.12310	248.2
[M+Na-2H]-	606.08392	204.6
[M]+	585.10870	208.6
[M]-	585.10980	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.11653

210.2

[M+Na]+

608.09847

215.7

[M-H]-

584.10197

221.7

[M+NH4]+

603.14307

222.6

[M+K]+

624.07241

222.0

[M+H-H2O]+

568.10651

194.9

[M+HCOO]-

630.10745

226.7

[M+CH3COO]-

644.12310

248.2

[M+Na-2H]-

606.08392

204.6

[M]+

585.10870

208.6

[M]-

585.10980

208.6

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

N-(carboxymethyl)-n,n-dimethyl-3-(methyl((perfluorohexyl)ethylsulfonyl)amino)-1-propanaminium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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