Doconazole (C26H22Cl2N2O3)

Structural Information

Molecular Formula

SMILES

C1[C@@H](O[C@@](O1)(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)COC4=CC=C(C=C4)C5=CC=CC=C5

InChI

InChI=1S/C26H22Cl2N2O3/c27-21-8-11-24(25(28)14-21)26(17-30-13-12-29-18-30)32-16-23(33-26)15-31-22-9-6-20(7-10-22)19-4-2-1-3-5-19/h1-14,18,23H,15-17H2/t23-,26-/m0/s1

InChIKey

GNZHVEIGGFMLSP-OZXSUGGESA-N

Compound name

1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]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]+	481.108016	214.5
[M+Na]+	503.089958	222.9
[M-H]-	479.093464	227.8
[M+NH4]+	498.134563	222.5
[M+K]+	519.063898	217.4
[M+H-H2O]+	463.098000	203.0
[M+HCOO]-	525.098941	223.1
[M+CH3COO]-	539.114591	223.0
[M+Na-2H]-	501.075406	211.8
[M]+	480.10019142	220.2
[M]-	480.10128858	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.108016

214.5

[M+Na]+

503.089958

222.9

[M-H]-

479.093464

227.8

[M+NH4]+

498.134563

222.5

[M+K]+

519.063898

217.4

[M+H-H2O]+

463.098000

203.0

[M+HCOO]-

525.098941

223.1

[M+CH3COO]-

539.114591

223.0

[M+Na-2H]-

501.075406

211.8

[M]+

480.10019142

220.2

[M]-

480.10128858

220.2

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

Doconazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe