PubChemLite - 2,4,5,6-tetrakis(diphenylamino)isophthalonitrile (C56H40N6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=C(C(=C(C(=C3C#N)N(C4=CC=CC=C4)C5=CC=CC=C5)N(C6=CC=CC=C6)C7=CC=CC=C7)N(C8=CC=CC=C8)C9=CC=CC=C9)C#N

InChI

InChI=1S/C56H40N6/c57-41-51-53(59(43-25-9-1-10-26-43)44-27-11-2-12-28-44)52(42-58)55(61(47-33-17-5-18-34-47)48-35-19-6-20-36-48)56(62(49-37-21-7-22-38-49)50-39-23-8-24-40-50)54(51)60(45-29-13-3-14-30-45)46-31-15-4-16-32-46/h1-40H

InChIKey

ZOMQCVKHGOMNER-UHFFFAOYSA-N

Compound name

2,4,5,6-tetrakis(N-phenylanilino)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]+	797.33868	273.3
[M+Na]+	819.32062	277.0
[M-H]-	795.32412	279.9
[M+NH4]+	814.36522	265.3
[M+K]+	835.29456	260.8
[M+H-H2O]+	779.32866	249.6
[M+HCOO]-	841.32960	279.8
[M+CH3COO]-	855.34525	268.7
[M+Na-2H]-	817.30607	267.0
[M]+	796.33085	260.1
[M]-	796.33195	260.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

797.33868

273.3

[M+Na]+

819.32062

277.0

[M-H]-

795.32412

279.9

[M+NH4]+

814.36522

265.3

[M+K]+

835.29456

260.8

[M+H-H2O]+

779.32866

249.6

[M+HCOO]-

841.32960

279.8

[M+CH3COO]-

855.34525

268.7

[M+Na-2H]-

817.30607

267.0

[M]+

796.33085

260.1

[M]-

796.33195

260.1

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

2,4,5,6-tetrakis(diphenylamino)isophthalonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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