Omoconazole (C20H17Cl3N2O2)

Structural Information

Molecular Formula

SMILES

C/C(=C(\C1=C(C=C(C=C1)Cl)Cl)/OCCOC2=CC=C(C=C2)Cl)/N3C=CN=C3

InChI

InChI=1S/C20H17Cl3N2O2/c1-14(25-9-8-24-13-25)20(18-7-4-16(22)12-19(18)23)27-11-10-26-17-5-2-15(21)3-6-17/h2-9,12-13H,10-11H2,1H3/b20-14-

InChIKey

JMFOSJNGKJCTMJ-ZHZULCJRSA-N

Compound name

1-[(Z)-1-[2-(4-chlorophenoxy)ethoxy]-1-(2,4-dichlorophenyl)prop-1-en-2-yl]imidazole

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]+	423.042826	193.7
[M+Na]+	445.024768	202.0
[M-H]-	421.028274	198.6
[M+NH4]+	440.069373	204.0
[M+K]+	460.998708	194.4
[M+H-H2O]+	405.032810	184.1
[M+HCOO]-	467.033751	198.6
[M+CH3COO]-	481.049401	202.1
[M+Na-2H]-	443.010216	191.5
[M]+	422.03500142	199.6
[M]-	422.03609858	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.042826

193.7

[M+Na]+

445.024768

202.0

[M-H]-

421.028274

198.6

[M+NH4]+

440.069373

204.0

[M+K]+

460.998708

194.4

[M+H-H2O]+

405.032810

184.1

[M+HCOO]-

467.033751

198.6

[M+CH3COO]-

481.049401

202.1

[M+Na-2H]-

443.010216

191.5

[M]+

422.03500142

199.6

[M]-

422.03609858

199.6

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

Omoconazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe