PubChemLite - 1416881-52-1 (C56H32N6)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=C(C(=C(C(=C4C#N)N5C6=CC=CC=C6C7=CC=CC=C75)N8C9=CC=CC=C9C1=CC=CC=C18)N1C2=CC=CC=C2C2=CC=CC=C21)C#N

InChI

InChI=1S/C56H32N6/c57-33-43-53(59-45-25-9-1-17-35(45)36-18-2-10-26-46(36)59)44(34-58)55(61-49-29-13-5-21-39(49)40-22-6-14-30-50(40)61)56(62-51-31-15-7-23-41(51)42-24-8-16-32-52(42)62)54(43)60-47-27-11-3-19-37(47)38-20-4-12-28-48(38)60/h1-32H

InChIKey

PRWATGACIORDEL-UHFFFAOYSA-N

Compound name

2,4,5,6-tetra(carbazol-9-yl)benzene-1,3-dicarbonitrile

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]+	789.27614	240.5
[M+Na]+	811.25808	253.7
[M-H]-	787.26158	245.2
[M+NH4]+	806.30268	240.0
[M+K]+	827.23202	230.0
[M+H-H2O]+	771.26612	221.1
[M+HCOO]-	833.26706	244.0
[M+CH3COO]-	847.28271	239.7
[M+Na-2H]-	809.24353	232.4
[M]+	788.26831	236.5
[M]-	788.26941	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.27614

240.5

[M+Na]+

811.25808

253.7

[M-H]-

787.26158

245.2

[M+NH4]+

806.30268

240.0

[M+K]+

827.23202

230.0

[M+H-H2O]+

771.26612

221.1

[M+HCOO]-

833.26706

244.0

[M+CH3COO]-

847.28271

239.7

[M+Na-2H]-

809.24353

232.4

[M]+

788.26831

236.5

[M]-

788.26941

236.5

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

1416881-52-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe