PubChemLite - 185690-39-5 (C66H48N4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N(C2=CC=C(C=C2)N(C3=CC=C(C=C3)N(C4=CC=CC=C4)C5=CC=CC6=CC=CC=C65)C7=CC=C(C=C7)N(C8=CC=CC=C8)C9=CC=CC1=CC=CC=C19)C1=CC=CC2=CC=CC=C21

InChI

InChI=1S/C66H48N4/c1-4-25-52(26-5-1)68(64-34-16-22-49-19-10-13-31-61(49)64)58-43-37-55(38-44-58)67(56-39-45-59(46-40-56)69(53-27-6-2-7-28-53)65-35-17-23-50-20-11-14-32-62(50)65)57-41-47-60(48-42-57)70(54-29-8-3-9-30-54)66-36-18-24-51-21-12-15-33-63(51)66/h1-48H

InChIKey

CRHRWHRNQKPUPO-UHFFFAOYSA-N

Compound name

4-N-naphthalen-1-yl-1-N,1-N-bis[4-(N-naphthalen-1-ylanilino)phenyl]-4-N-phenylbenzene-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]+	897.39518	275.7
[M+Na]+	919.37712	269.8
[M-H]-	895.38062	294.2
[M+NH4]+	914.42172	263.9
[M+K]+	935.35106	264.0
[M+H-H2O]+	879.38516	252.0
[M+HCOO]-	941.38610	286.9
[M+CH3COO]-	955.40175	272.5
[M+Na-2H]-	917.36257	277.2
[M]+	896.38735	268.1
[M]-	896.38845	268.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

897.39518

275.7

[M+Na]+

919.37712

269.8

[M-H]-

895.38062

294.2

[M+NH4]+

914.42172

263.9

[M+K]+

935.35106

264.0

[M+H-H2O]+

879.38516

252.0

[M+HCOO]-

941.38610

286.9

[M+CH3COO]-

955.40175

272.5

[M+Na-2H]-

917.36257

277.2

[M]+

896.38735

268.1

[M]-

896.38845

268.1

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

185690-39-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe