PubChemLite - Nsc624437 (C28H19Cl2N3O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(C=C2)OC3=CC(=C(C=C3)Cl)Cl)/C4=NC5=CC=CC=C5N4

InChI

InChI=1S/C28H19Cl2N3O2/c29-22-15-14-21(17-23(22)30)35-20-12-10-18(11-13-20)16-26(33-28(34)19-6-2-1-3-7-19)27-31-24-8-4-5-9-25(24)32-27/h1-17H,(H,31,32)(H,33,34)/b26-16-

InChIKey

LHYLLSRHTQPHFX-QQXSKIMKSA-N

Compound name

N-[(Z)-1-(1H-benzimidazol-2-yl)-2-[4-(3,4-dichlorophenoxy)phenyl]ethenyl]benzamide

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]+	500.09270	216.6
[M+Na]+	522.07464	224.5
[M-H]-	498.07814	225.4
[M+NH4]+	517.11924	222.9
[M+K]+	538.04858	214.4
[M+H-H2O]+	482.08268	205.0
[M+HCOO]-	544.08362	226.1
[M+CH3COO]-	558.09927	223.6
[M+Na-2H]-	520.06009	217.0
[M]+	499.08487	220.4
[M]-	499.08597	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.09270

216.6

[M+Na]+

522.07464

224.5

[M-H]-

498.07814

225.4

[M+NH4]+

517.11924

222.9

[M+K]+

538.04858

214.4

[M+H-H2O]+

482.08268

205.0

[M+HCOO]-

544.08362

226.1

[M+CH3COO]-

558.09927

223.6

[M+Na-2H]-

520.06009

217.0

[M]+

499.08487

220.4

[M]-

499.08597

220.4

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

Nsc624437

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe