PubChemLite - 561064-11-7 (C53H34N2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C3=CC=CC=C3N=C2C4=CC=C(C=C4)C5=CC6=C(C7=CC=CC=C7C(=C6C=C5)C8=CC9=CC=CC=C9C=C8)C1=CC2=CC=CC=C2C=C1

InChI

InChI=1S/C53H34N2/c1-2-16-44(17-3-1)55-50-21-11-10-20-49(50)54-53(55)38-26-22-37(23-27-38)41-30-31-47-48(34-41)52(43-29-25-36-13-5-7-15-40(36)33-43)46-19-9-8-18-45(46)51(47)42-28-24-35-12-4-6-14-39(35)32-42/h1-34H

InChIKey

VOZBMWWMIQGZGM-UHFFFAOYSA-N

Compound name

2-[4-(9,10-dinaphthalen-2-ylanthracen-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]+	699.27948	271.1
[M+Na]+	721.26142	277.2
[M-H]-	697.26492	286.6
[M+NH4]+	716.30602	269.3
[M+K]+	737.23536	264.4
[M+H-H2O]+	681.26946	249.6
[M+HCOO]-	743.27040	281.2
[M+CH3COO]-	757.28605	272.5
[M+Na-2H]-	719.24687	270.0
[M]+	698.27165	268.9
[M]-	698.27275	268.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.27948

271.1

[M+Na]+

721.26142

277.2

[M-H]-

697.26492

286.6

[M+NH4]+

716.30602

269.3

[M+K]+

737.23536

264.4

[M+H-H2O]+

681.26946

249.6

[M+HCOO]-

743.27040

281.2

[M+CH3COO]-

757.28605

272.5

[M+Na-2H]-

719.24687

270.0

[M]+

698.27165

268.9

[M]-

698.27275

268.9

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

561064-11-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe