100486-97-3 (C44H31Cl3N4O2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=C(N=C(N2N3C(=C(N=C3C4=CC=CC=C4Cl)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7Cl)C8=CC=CC=C8Cl)OC

InChI

InChI=1S/C44H31Cl3N4O2/c1-52-37-26-25-30(27-38(37)53-2)42-40(31-19-9-12-22-34(31)45)49-44(33-21-11-14-24-36(33)47)51(42)50-41(29-17-7-4-8-18-29)39(28-15-5-3-6-16-28)48-43(50)32-20-10-13-23-35(32)46/h3-27H,1-2H3

InChIKey

CCDFGBMWPCTZSG-UHFFFAOYSA-N

Compound name

2,4-bis(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-diphenylimidazol-1-yl]-5-(3,4-dimethoxyphenyl)imidazole

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]+	753.158526	275.6
[M+Na]+	775.140468	284.6
[M-H]-	751.143974	291.6
[M+NH4]+	770.185073	270.6
[M+K]+	791.114408	274.4
[M+H-H2O]+	735.148510	256.2
[M+HCOO]-	797.149451	277.2
[M+CH3COO]-	811.165101	278.2
[M+Na-2H]-	773.125916	265.0
[M]+	752.15070142	283.7
[M]-	752.15179858	283.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

753.158526

275.6

[M+Na]+

775.140468

284.6

[M-H]-

751.143974

291.6

[M+NH4]+

770.185073

270.6

[M+K]+

791.114408

274.4

[M+H-H2O]+

735.148510

256.2

[M+HCOO]-

797.149451

277.2

[M+CH3COO]-

811.165101

278.2

[M+Na-2H]-

773.125916

265.0

[M]+

752.15070142

283.7

[M]-

752.15179858

283.7

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

100486-97-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe