PubChemLite - Schembl4125845 (C29H23Cl2N3O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=CC(=C(C=C6)Cl)Cl

InChI

InChI=1S/C29H23Cl2N3O2/c30-22-10-6-18(15-23(22)31)25-11-7-17-14-19(8-12-24(17)32-25)28-33-26-16-20(29(35)36)9-13-27(26)34(28)21-4-2-1-3-5-21/h6-16,21H,1-5H2,(H,35,36)

InChIKey

VJNRFZCPZJIOQA-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(3,4-dichlorophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid

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]+	516.12404	222.9
[M+Na]+	538.10598	231.7
[M-H]-	514.10948	230.9
[M+NH4]+	533.15058	228.6
[M+K]+	554.07992	221.7
[M+H-H2O]+	498.11402	209.7
[M+HCOO]-	560.11496	225.6
[M+CH3COO]-	574.13061	228.9
[M+Na-2H]-	536.09143	220.1
[M]+	515.11621	224.8
[M]-	515.11731	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.12404

222.9

[M+Na]+

538.10598

231.7

[M-H]-

514.10948

230.9

[M+NH4]+

533.15058

228.6

[M+K]+

554.07992

221.7

[M+H-H2O]+

498.11402

209.7

[M+HCOO]-

560.11496

225.6

[M+CH3COO]-

574.13061

228.9

[M+Na-2H]-

536.09143

220.1

[M]+

515.11621

224.8

[M]-

515.11731

224.8

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

Schembl4125845

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe