PubChemLite - 1h-benzimidazole-5-carboxylic acid, 2-[4-[[[(4-chlorophenyl)methyl]amino]iminomethyl]phenyl]-1-(phenylmethyl)-, ethyl ester (C31H27ClN4O2)

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=CC=CC=C5

InChI

InChI=1S/C31H27ClN4O2/c1-2-38-31(37)25-14-17-28-27(18-25)35-30(36(28)20-22-6-4-3-5-7-22)24-12-10-23(11-13-24)29(33)34-19-21-8-15-26(32)16-9-21/h3-18H,2,19-20H2,1H3,(H2,33,34)

InChIKey

USOIRVDJNAUVSC-UHFFFAOYSA-N

Compound name

ethyl 1-benzyl-2-[4-[N'-[(4-chlorophenyl)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]+	523.18953	230.4
[M+Na]+	545.17147	237.3
[M-H]-	521.17497	242.0
[M+NH4]+	540.21607	236.0
[M+K]+	561.14541	228.5
[M+H-H2O]+	505.17951	217.2
[M+HCOO]-	567.18045	247.0
[M+CH3COO]-	581.19610	237.4
[M+Na-2H]-	543.15692	229.6
[M]+	522.18170	235.6
[M]-	522.18280	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.18953

230.4

[M+Na]+

545.17147

237.3

[M-H]-

521.17497

242.0

[M+NH4]+

540.21607

236.0

[M+K]+

561.14541

228.5

[M+H-H2O]+

505.17951

217.2

[M+HCOO]-

567.18045

247.0

[M+CH3COO]-

581.19610

237.4

[M+Na-2H]-

543.15692

229.6

[M]+

522.18170

235.6

[M]-

522.18280

235.6

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-(phenylmethyl)-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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