PubChemLite - 1h-benzimidazole-5-carboxylic acid, 1-[(2,4-dichlorophenyl)methyl]-2-[4-[[[(3,4-dichlorophenyl)methyl]amino]iminomethyl]phenyl]-, ethyl ester (C31H24Cl4N4O2)

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)Cl)N)CC5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C31H24Cl4N4O2/c1-2-41-31(40)21-9-12-28-27(14-21)38-30(39(28)17-22-8-10-23(32)15-25(22)34)20-6-4-19(5-7-20)29(36)37-16-18-3-11-24(33)26(35)13-18/h3-15H,2,16-17H2,1H3,(H2,36,37)

InChIKey

HUKAUAXZRHXOPZ-UHFFFAOYSA-N

Compound name

ethyl 1-[(2,4-dichlorophenyl)methyl]-2-[4-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]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]+	625.07258	244.7
[M+Na]+	647.05452	253.8
[M-H]-	623.05802	252.6
[M+NH4]+	642.09912	248.2
[M+K]+	663.02846	245.6
[M+H-H2O]+	607.06256	232.9
[M+HCOO]-	669.06350	245.5
[M+CH3COO]-	683.07915	249.4
[M+Na-2H]-	645.03997	239.0
[M]+	624.06475	253.2
[M]-	624.06585	253.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.07258

244.7

[M+Na]+

647.05452

253.8

[M-H]-

623.05802

252.6

[M+NH4]+

642.09912

248.2

[M+K]+

663.02846

245.6

[M+H-H2O]+

607.06256

232.9

[M+HCOO]-

669.06350

245.5

[M+CH3COO]-

683.07915

249.4

[M+Na-2H]-

645.03997

239.0

[M]+

624.06475

253.2

[M]-

624.06585

253.2

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, 1-[(2,4-dichlorophenyl)methyl]-2-[4-[[[(3,4-dichlorophenyl)methyl]amino]iminomethyl]phenyl]-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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