PubChemLite - 19193-92-1 (C39H27N9O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N3C(=O)N(C(=O)N(C3=O)C4=CC=C(C=C4)N=NC5=CC=CC=C5)C6=CC=C(C=C6)N=NC7=CC=CC=C7

InChI

InChI=1S/C39H27N9O3/c49-37-46(34-22-16-31(17-23-34)43-40-28-10-4-1-5-11-28)38(50)48(36-26-20-33(21-27-36)45-42-30-14-8-3-9-15-30)39(51)47(37)35-24-18-32(19-25-35)44-41-29-12-6-2-7-13-29/h1-27H

InChIKey

GLSDJHNUZTUBJZ-UHFFFAOYSA-N

Compound name

1,3,5-tris(4-phenyldiazenylphenyl)-1,3,5-triazinane-2,4,6-trione

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]+	670.23098	261.2
[M+Na]+	692.21292	266.5
[M-H]-	668.21642	283.3
[M+NH4]+	687.25752	255.7
[M+K]+	708.18686	259.0
[M+H-H2O]+	652.22096	239.2
[M+HCOO]-	714.22190	290.4
[M+CH3COO]-	728.23755	266.1
[M+Na-2H]-	690.19837	269.0
[M]+	669.22315	263.4
[M]-	669.22425	263.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

670.23098

261.2

[M+Na]+

692.21292

266.5

[M-H]-

668.21642

283.3

[M+NH4]+

687.25752

255.7

[M+K]+

708.18686

259.0

[M+H-H2O]+

652.22096

239.2

[M+HCOO]-

714.22190

290.4

[M+CH3COO]-

728.23755

266.1

[M+Na-2H]-

690.19837

269.0

[M]+

669.22315

263.4

[M]-

669.22425

263.4

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

19193-92-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe