PubChemLite - 1,6-bis-(2-chloro-6-fluoro-benzyl)-2-(2-chloro-6-fluoro-phenyl)-5-methoxy-1h-benzoimidazole (C28H18Cl3F3N2O)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1CC3=C(C=CC=C3Cl)F)N(C(=N2)C4=C(C=CC=C4Cl)F)CC5=C(C=CC=C5Cl)F

InChI

InChI=1S/C28H18Cl3F3N2O/c1-37-26-13-24-25(12-15(26)11-16-18(29)5-2-8-21(16)32)36(14-17-19(30)6-3-9-22(17)33)28(35-24)27-20(31)7-4-10-23(27)34/h2-10,12-13H,11,14H2,1H3

InChIKey

OFUZPYMXSHAPIU-UHFFFAOYSA-N

Compound name

2-(2-chloro-6-fluorophenyl)-1,6-bis[(2-chloro-6-fluorophenyl)methyl]-5-methoxybenzimidazole

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]+	561.05098	229.5
[M+Na]+	583.03292	244.0
[M-H]-	559.03642	235.5
[M+NH4]+	578.07752	236.3
[M+K]+	599.00686	232.6
[M+H-H2O]+	543.04096	215.1
[M+HCOO]-	605.04190	232.0
[M+CH3COO]-	619.05755	236.6
[M+Na-2H]-	581.01837	223.7
[M]+	560.04315	236.8
[M]-	560.04425	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.05098

229.5

[M+Na]+

583.03292

244.0

[M-H]-

559.03642

235.5

[M+NH4]+

578.07752

236.3

[M+K]+

599.00686

232.6

[M+H-H2O]+

543.04096

215.1

[M+HCOO]-

605.04190

232.0

[M+CH3COO]-

619.05755

236.6

[M+Na-2H]-

581.01837

223.7

[M]+

560.04315

236.8

[M]-

560.04425

236.8

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

1,6-bis-(2-chloro-6-fluoro-benzyl)-2-(2-chloro-6-fluoro-phenyl)-5-methoxy-1h-benzoimidazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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