PubChemLite - Schembl13904450 (C29H18ClN3O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5)C=C(C=C6)C(=O)O

InChI

InChI=1S/C29H18ClN3O2/c30-21-10-5-17(6-11-21)22-3-1-2-4-23(22)25-13-7-18-15-19(8-12-24(18)31-25)28-32-26-14-9-20(29(34)35)16-27(26)33-28/h1-16H,(H,32,33)(H,34,35)

InChIKey

SJDOXUXYQUMQOG-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)phenyl]quinolin-6-yl]-3H-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]+	476.11604	214.6
[M+Na]+	498.09798	224.7
[M-H]-	474.10148	223.2
[M+NH4]+	493.14258	220.5
[M+K]+	514.07192	213.8
[M+H-H2O]+	458.10602	201.9
[M+HCOO]-	520.10696	224.9
[M+CH3COO]-	534.12261	221.9
[M+Na-2H]-	496.08343	216.0
[M]+	475.10821	216.8
[M]-	475.10931	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.11604

214.6

[M+Na]+

498.09798

224.7

[M-H]-

474.10148

223.2

[M+NH4]+

493.14258

220.5

[M+K]+

514.07192

213.8

[M+H-H2O]+

458.10602

201.9

[M+HCOO]-

520.10696

224.9

[M+CH3COO]-

534.12261

221.9

[M+Na-2H]-

496.08343

216.0

[M]+

475.10821

216.8

[M]-

475.10931

216.8

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

Schembl13904450

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe