PubChemLite - 233767-21-0 (C46H34Cl4N4O4)

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=C5Cl)C6=CC(=C(C=C6)OC)OC)C7=CC=CC=C7Cl)C8=CC=CC=C8Cl)OC

InChI

InChI=1S/C46H34Cl4N4O4/c1-55-37-23-21-27(25-39(37)57-3)43-41(29-13-5-9-17-33(29)47)51-45(31-15-7-11-19-35(31)49)53(43)54-44(28-22-24-38(56-2)40(26-28)58-4)42(30-14-6-10-18-34(30)48)52-46(54)32-16-8-12-20-36(32)50/h5-26H,1-4H3

InChIKey

PAAMPYGNAGOKND-UHFFFAOYSA-N

Compound name

1-[2,4-bis(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)imidazol-1-yl]-2,4-bis(2-chlorophenyl)-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]+	847.14068	285.6
[M+Na]+	869.12262	294.3
[M-H]-	845.12612	300.3
[M+NH4]+	864.16722	278.2
[M+K]+	885.09656	287.9
[M+H-H2O]+	829.13066	266.3
[M+HCOO]-	891.13160	281.9
[M+CH3COO]-	905.14725	286.9
[M+Na-2H]-	867.10807	272.6
[M]+	846.13285	297.5
[M]-	846.13395	297.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

847.14068

285.6

[M+Na]+

869.12262

294.3

[M-H]-

845.12612

300.3

[M+NH4]+

864.16722

278.2

[M+K]+

885.09656

287.9

[M+H-H2O]+

829.13066

266.3

[M+HCOO]-

891.13160

281.9

[M+CH3COO]-

905.14725

286.9

[M+Na-2H]-

867.10807

272.6

[M]+

846.13285

297.5

[M]-

846.13395

297.5

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

233767-21-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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