PubChemLite - Fludazonium (C26H20Cl4FN2O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)C[N+]2=CN(C=C2)CC(C3=C(C=C(C=C3)Cl)Cl)OCC4=C(C=C(C=C4)Cl)Cl)F

InChI

InChI=1S/C26H20Cl4FN2O2/c27-19-4-1-18(23(29)11-19)15-35-26(22-8-5-20(28)12-24(22)30)14-33-10-9-32(16-33)13-25(34)17-2-6-21(31)7-3-17/h1-12,16,26H,13-15H2/q+1

InChIKey

BHXRHLZSAINIQS-UHFFFAOYSA-N

Compound name

2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone

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]+	552.03358	224.3
[M+Na]+	574.01552	231.7
[M-H]-	550.01902	228.7
[M+NH4]+	569.06012	228.7
[M+K]+	589.98946	218.7
[M+H-H2O]+	534.02356	214.8
[M+HCOO]-	596.02450	221.2
[M+CH3COO]-	610.04015	237.0
[M+Na-2H]-	572.00097	219.2
[M]+	551.02575	228.6
[M]-	551.02685	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.03358

224.3

[M+Na]+

574.01552

231.7

[M-H]-

550.01902

228.7

[M+NH4]+

569.06012

228.7

[M+K]+

589.98946

218.7

[M+H-H2O]+

534.02356

214.8

[M+HCOO]-

596.02450

221.2

[M+CH3COO]-

610.04015

237.0

[M+Na-2H]-

572.00097

219.2

[M]+

551.02575

228.6

[M]-

551.02685

228.6

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

Fludazonium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe