PubChemLite - N-(3-chloro-benzyl) econazole chloride (C25H21Cl4N2O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H21Cl4N2O/c26-20-5-1-18(2-6-20)14-30-11-12-31(17-30)15-25(23-10-9-22(28)13-24(23)29)32-16-19-3-7-21(27)8-4-19/h1-13,17,25H,14-16H2/q+1

InChIKey

OKEXFBIJQOQKDM-UHFFFAOYSA-N

Compound name

1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)methyl]imidazol-3-ium

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]+	506.04808	219.2
[M+Na]+	528.03002	226.4
[M-H]-	504.03352	224.2
[M+NH4]+	523.07462	225.2
[M+K]+	544.00396	213.1
[M+H-H2O]+	488.03806	209.9
[M+HCOO]-	550.03900	217.5
[M+CH3COO]-	564.05465	229.3
[M+Na-2H]-	526.01547	216.1
[M]+	505.04025	223.1
[M]-	505.04135	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.04808

219.2

[M+Na]+

528.03002

226.4

[M-H]-

504.03352

224.2

[M+NH4]+

523.07462

225.2

[M+K]+

544.00396

213.1

[M+H-H2O]+

488.03806

209.9

[M+HCOO]-

550.03900

217.5

[M+CH3COO]-

564.05465

229.3

[M+Na-2H]-

526.01547

216.1

[M]+

505.04025

223.1

[M]-

505.04135

223.1

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

N-(3-chloro-benzyl) econazole chloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe