PubChemLite - 164724-33-8 (C54H40N2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C54H40N2/c1-5-13-41(14-6-1)45-21-29-49(30-22-45)55(50-31-23-46(24-32-50)42-15-7-2-8-16-42)53-37-39-54(40-38-53)56(51-33-25-47(26-34-51)43-17-9-3-10-18-43)52-35-27-48(28-36-52)44-19-11-4-12-20-44/h1-40H

InChIKey

XLVVNJWZCQJGIH-UHFFFAOYSA-N

Compound name

1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)benzene-1,4-diamine

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]+	717.32643	275.4
[M+Na]+	739.30837	273.5
[M-H]-	715.31187	295.6
[M+NH4]+	734.35297	268.2
[M+K]+	755.28231	264.0
[M+H-H2O]+	699.31641	254.3
[M+HCOO]-	761.31735	291.0
[M+CH3COO]-	775.33300	275.5
[M+Na-2H]-	737.29382	272.9
[M]+	716.31860	267.6
[M]-	716.31970	267.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

717.32643

275.4

[M+Na]+

739.30837

273.5

[M-H]-

715.31187

295.6

[M+NH4]+

734.35297

268.2

[M+K]+

755.28231

264.0

[M+H-H2O]+

699.31641

254.3

[M+HCOO]-

761.31735

291.0

[M+CH3COO]-

775.33300

275.5

[M+Na-2H]-

737.29382

272.9

[M]+

716.31860

267.6

[M]-

716.31970

267.6

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

164724-33-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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