PubChemLite - 1h-benzimidazole-5-carboxylic acid, 2-[4-[[[(4-chlorophenyl)methyl]amino]iminomethyl]phenyl]-1-[(2,4-dichlorophenyl)methyl]-, ethyl ester (C31H25Cl3N4O2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=CC=C(C=C3)C(=NCC4=CC=C(C=C4)Cl)N)CC5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C31H25Cl3N4O2/c1-2-40-31(39)22-10-14-28-27(15-22)37-30(38(28)18-23-9-13-25(33)16-26(23)34)21-7-5-20(6-8-21)29(35)36-17-19-3-11-24(32)12-4-19/h3-16H,2,17-18H2,1H3,(H2,35,36)

InChIKey

IPRDEVSOLXBJGP-UHFFFAOYSA-N

Compound name

ethyl 2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]-1-[(2,4-dichlorophenyl)methyl]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]+	591.11158	241.3
[M+Na]+	613.09352	250.2
[M-H]-	589.09702	251.1
[M+NH4]+	608.13812	245.8
[M+K]+	629.06746	241.2
[M+H-H2O]+	573.10156	229.0
[M+HCOO]-	635.10250	247.6
[M+CH3COO]-	649.11815	247.2
[M+Na-2H]-	611.07897	237.4
[M]+	590.10375	249.9
[M]-	590.10485	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.11158

241.3

[M+Na]+

613.09352

250.2

[M-H]-

589.09702

251.1

[M+NH4]+

608.13812

245.8

[M+K]+

629.06746

241.2

[M+H-H2O]+

573.10156

229.0

[M+HCOO]-

635.10250

247.6

[M+CH3COO]-

649.11815

247.2

[M+Na-2H]-

611.07897

237.4

[M]+

590.10375

249.9

[M]-

590.10485

249.9

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

1h-benzimidazole-5-carboxylic acid, 2-[4-[[[(4-chlorophenyl)methyl]amino]iminomethyl]phenyl]-1-[(2,4-dichlorophenyl)methyl]-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe