PubChemLite - Ec 700-737-4 (C18H34F8N2O4)

Structural Information

Molecular Formula

SMILES

C[N+](C)(CC[N+](C)(C)CC(COCC(C(F)F)(F)F)O)CC(COCC(C(F)F)(F)F)O

InChI

InChI=1S/C18H34F8N2O4/c1-27(2,7-13(29)9-31-11-17(23,24)15(19)20)5-6-28(3,4)8-14(30)10-32-12-18(25,26)16(21)22/h13-16,29-30H,5-12H2,1-4H3/q+2

InChIKey

USDZHHUYKBRDTQ-UHFFFAOYSA-N

Compound name

[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium

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]+	495.24635	223.6
[M+Na]+	517.22829	229.4
[M-H]-	493.23179	229.8
[M+NH4]+	512.27289	230.8
[M+K]+	533.20223	228.8
[M+H-H2O]+	477.23633	209.1
[M+HCOO]-	539.23727	233.6
[M+CH3COO]-	553.25292	232.6
[M+Na-2H]-	515.21374	214.2
[M]+	494.23852	215.8
[M]-	494.23962	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.24635

223.6

[M+Na]+

517.22829

229.4

[M-H]-

493.23179

229.8

[M+NH4]+

512.27289

230.8

[M+K]+

533.20223

228.8

[M+H-H2O]+

477.23633

209.1

[M+HCOO]-

539.23727

233.6

[M+CH3COO]-

553.25292

232.6

[M+Na-2H]-

515.21374

214.2

[M]+

494.23852

215.8

[M]-

494.23962

215.8

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

Ec 700-737-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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