PubChemLite - 55514-22-2 (C36H24N6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C(N=NC(=N2)C3=CC=C(C=C3)C4=NC(=C(N=N4)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7

InChI

InChI=1S/C36H24N6/c1-5-13-25(14-6-1)31-33(27-17-9-3-10-18-27)39-41-35(37-31)29-21-23-30(24-22-29)36-38-32(26-15-7-2-8-16-26)34(40-42-36)28-19-11-4-12-20-28/h1-24H

InChIKey

NZTWOIMQWMZIRE-UHFFFAOYSA-N

Compound name

3-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]-5,6-diphenyl-1,2,4-triazine

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]+	541.21352	237.3
[M+Na]+	563.19546	261.8
[M+NH4]+	558.24006	244.0
[M+K]+	579.16940	247.8
[M-H]-	539.19896	250.7
[M+Na-2H]-	561.18091	256.5
[M]+	540.20569	245.3
[M]-	540.20679	245.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.21352

237.3

[M+Na]+

563.19546

261.8

[M+NH4]+

558.24006

244.0

[M+K]+

579.16940

247.8

[M-H]-

539.19896

250.7

[M+Na-2H]-

561.18091

256.5

[M]+

540.20569

245.3

[M]-

540.20679

245.3

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

55514-22-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe