PubChemLite - 2-[2-[4,6-bis(2-pyridylamino)-1,3,5-triazin-2-yl]hydrazino]-1-methyl-6-oxo-4-phenyl-pyrimidine-5-carbonitrile (C25H20N12O)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C(=C(N=C1NNC2=NC(=NC(=N2)NC3=CC=CC=N3)NC4=CC=CC=N4)C5=CC=CC=C5)C#N

InChI

InChI=1S/C25H20N12O/c1-37-21(38)17(15-26)20(16-9-3-2-4-10-16)31-25(37)36-35-24-33-22(29-18-11-5-7-13-27-18)32-23(34-24)30-19-12-6-8-14-28-19/h2-14H,1H3,(H,31,36)(H3,27,28,29,30,32,33,34,35)

InChIKey

MGGRDMYQFJQSAT-UHFFFAOYSA-N

Compound name

2-[2-[4,6-bis(pyridin-2-ylamino)-1,3,5-triazin-2-yl]hydrazinyl]-1-methyl-6-oxo-4-phenylpyrimidine-5-carbonitrile

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]+	505.19558	214.4
[M+Na]+	527.17752	221.1
[M-H]-	503.18102	216.0
[M+NH4]+	522.22212	207.9
[M+K]+	543.15146	210.2
[M+H-H2O]+	487.18556	191.4
[M+HCOO]-	549.18650	227.0
[M+CH3COO]-	563.20215	216.4
[M+Na-2H]-	525.16297	221.8
[M]+	504.18775	206.1
[M]-	504.18885	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.19558

214.4

[M+Na]+

527.17752

221.1

[M-H]-

503.18102

216.0

[M+NH4]+

522.22212

207.9

[M+K]+

543.15146

210.2

[M+H-H2O]+

487.18556

191.4

[M+HCOO]-

549.18650

227.0

[M+CH3COO]-

563.20215

216.4

[M+Na-2H]-

525.16297

221.8

[M]+

504.18775

206.1

[M]-

504.18885

206.1

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

2-[2-[4,6-bis(2-pyridylamino)-1,3,5-triazin-2-yl]hydrazino]-1-methyl-6-oxo-4-phenyl-pyrimidine-5-carbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe