PubChemLite - Einecs 254-158-2 (C14H19F13N2O5S2)

Structural Information

Molecular Formula

SMILES

CN(C)CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C14H19F13N2O5S2/c1-28(2)5-3-6-29(7-4-8-35(30,31)32)36(33,34)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h3-8H2,1-2H3,(H,30,31,32)

InChIKey

XXEJCEXMBHWWLY-UHFFFAOYSA-N

Compound name

3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]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]+	607.06008	195.6
[M+Na]+	629.04202	200.5
[M-H]-	605.04552	205.2
[M+NH4]+	624.08662	208.7
[M+K]+	645.01596	208.6
[M+H-H2O]+	589.05006	184.9
[M+HCOO]-	651.05100	209.6
[M+CH3COO]-	665.06665	253.9
[M+Na-2H]-	627.02747	191.4
[M]+	606.05225	197.6
[M]-	606.05335	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.06008

195.6

[M+Na]+

629.04202

200.5

[M-H]-

605.04552

205.2

[M+NH4]+

624.08662

208.7

[M+K]+

645.01596

208.6

[M+H-H2O]+

589.05006

184.9

[M+HCOO]-

651.05100

209.6

[M+CH3COO]-

665.06665

253.9

[M+Na-2H]-

627.02747

191.4

[M]+

606.05225

197.6

[M]-

606.05335

197.6

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

Einecs 254-158-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe