PubChemLite - 1,3,5-tris(phenyl-2-benzimidazolyl)-benzene (C45H30N6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C3=CC=CC=C3N=C2C4=CC(=CC(=C4)C5=NC6=CC=CC=C6N5C7=CC=CC=C7)C8=NC9=CC=CC=C9N8C1=CC=CC=C1

InChI

InChI=1S/C45H30N6/c1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36/h1-30H

InChIKey

GEQBRULPNIVQPP-UHFFFAOYSA-N

Compound name

2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole

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]+	655.26048	246.8
[M+Na]+	677.24242	255.7
[M-H]-	653.24592	263.9
[M+NH4]+	672.28702	245.0
[M+K]+	693.21636	242.8
[M+H-H2O]+	637.25046	230.1
[M+HCOO]-	699.25140	260.4
[M+CH3COO]-	713.26705	251.3
[M+Na-2H]-	675.22787	242.6
[M]+	654.25265	248.8
[M]-	654.25375	248.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.26048

246.8

[M+Na]+

677.24242

255.7

[M-H]-

653.24592

263.9

[M+NH4]+

672.28702

245.0

[M+K]+

693.21636

242.8

[M+H-H2O]+

637.25046

230.1

[M+HCOO]-

699.25140

260.4

[M+CH3COO]-

713.26705

251.3

[M+Na-2H]-

675.22787

242.6

[M]+

654.25265

248.8

[M]-

654.25375

248.8

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

1,3,5-tris(phenyl-2-benzimidazolyl)-benzene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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