PubChemLite - Einecs 249-840-1 (C46H36Cl2N4O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)C2=C(N(C(=N2)C3=CC=CC=C3Cl)N4C(=C(N=C4C5=CC=CC=C5Cl)C6=CC(=CC=C6)OC)C7=CC(=CC=C7)OC)C8=CC(=CC=C8)OC

InChI

InChI=1S/C46H36Cl2N4O4/c1-53-33-17-9-13-29(25-33)41-43(31-15-11-19-35(27-31)55-3)51(45(49-41)37-21-5-7-23-39(37)47)52-44(32-16-12-20-36(28-32)56-4)42(30-14-10-18-34(26-30)54-2)50-46(52)38-22-6-8-24-40(38)48/h5-28H,1-4H3

InChIKey

BMHQBXUGLBYQIN-UHFFFAOYSA-N

Compound name

2-(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-bis(3-methoxyphenyl)imidazol-1-yl]-4,5-bis(3-methoxyphenyl)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]+	779.21864	283.6
[M+Na]+	801.20058	291.5
[M-H]-	777.20408	301.8
[M+NH4]+	796.24518	276.9
[M+K]+	817.17452	282.9
[M+H-H2O]+	761.20862	264.3
[M+HCOO]-	823.20956	289.8
[M+CH3COO]-	837.22521	286.4
[M+Na-2H]-	799.18603	272.8
[M]+	778.21081	293.8
[M]-	778.21191	293.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.21864

283.6

[M+Na]+

801.20058

291.5

[M-H]-

777.20408

301.8

[M+NH4]+

796.24518

276.9

[M+K]+

817.17452

282.9

[M+H-H2O]+

761.20862

264.3

[M+HCOO]-

823.20956

289.8

[M+CH3COO]-

837.22521

286.4

[M+Na-2H]-

799.18603

272.8

[M]+

778.21081

293.8

[M]-

778.21191

293.8

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

Einecs 249-840-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe