PubChemLite - Chembl206019 (C26H22Cl2N2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=C(C=C4)OCC5=CC(=CC(=C5)Cl)Cl

InChI

InChI=1S/C26H22Cl2N2O3/c27-19-11-16(12-20(28)14-19)15-33-22-8-5-17(6-9-22)25-29-23-13-18(26(31)32)7-10-24(23)30(25)21-3-1-2-4-21/h5-14,21H,1-4,15H2,(H,31,32)

InChIKey

PZXOQECTQXFFIR-UHFFFAOYSA-N

Compound name

1-cyclopentyl-2-[4-[(3,5-dichlorophenyl)methoxy]phenyl]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]+	481.10802	214.2
[M+Na]+	503.08996	223.4
[M-H]-	479.09346	224.0
[M+NH4]+	498.13456	224.1
[M+K]+	519.06390	214.9
[M+H-H2O]+	463.09800	204.1
[M+HCOO]-	525.09894	222.5
[M+CH3COO]-	539.11459	222.4
[M+Na-2H]-	501.07541	209.3
[M]+	480.10019	219.4
[M]-	480.10129	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.10802

214.2

[M+Na]+

503.08996

223.4

[M-H]-

479.09346

224.0

[M+NH4]+

498.13456

224.1

[M+K]+

519.06390

214.9

[M+H-H2O]+

463.09800

204.1

[M+HCOO]-

525.09894

222.5

[M+CH3COO]-

539.11459

222.4

[M+Na-2H]-

501.07541

209.3

[M]+

480.10019

219.4

[M]-

480.10129

219.4

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

Chembl206019

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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