PubChemLite - Ethyl 1-[(2,4-dichlorophenyl)methyl]-2-[4-(diethylaminocarbamoyl)phenyl]benzimidazole-5-carboxylate (C28H28Cl2N4O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)NC(=O)C1=CC=C(C=C1)C2=NC3=C(N2CC4=C(C=C(C=C4)Cl)Cl)C=CC(=C3)C(=O)OCC

InChI

InChI=1S/C28H28Cl2N4O3/c1-4-33(5-2)32-27(35)19-9-7-18(8-10-19)26-31-24-15-20(28(36)37-6-3)12-14-25(24)34(26)17-21-11-13-22(29)16-23(21)30/h7-16H,4-6,17H2,1-3H3,(H,32,35)

InChIKey

WADUVQJGVHPUFD-UHFFFAOYSA-N

Compound name

ethyl 1-[(2,4-dichlorophenyl)methyl]-2-[4-(diethylaminocarbamoyl)phenyl]benzimidazole-5-carboxylate

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]+	539.16118	230.5
[M+Na]+	561.14312	238.3
[M-H]-	537.14662	239.5
[M+NH4]+	556.18772	237.3
[M+K]+	577.11706	231.4
[M+H-H2O]+	521.15116	219.5
[M+HCOO]-	583.15210	242.1
[M+CH3COO]-	597.16775	253.7
[M+Na-2H]-	559.12857	227.8
[M]+	538.15335	241.2
[M]-	538.15445	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.16118

230.5

[M+Na]+

561.14312

238.3

[M-H]-

537.14662

239.5

[M+NH4]+

556.18772

237.3

[M+K]+

577.11706

231.4

[M+H-H2O]+

521.15116

219.5

[M+HCOO]-

583.15210

242.1

[M+CH3COO]-

597.16775

253.7

[M+Na-2H]-

559.12857

227.8

[M]+

538.15335

241.2

[M]-

538.15445

241.2

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

Ethyl 1-[(2,4-dichlorophenyl)methyl]-2-[4-(diethylaminocarbamoyl)phenyl]benzimidazole-5-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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