PubChemLite - 2-[2-[4,6-bis(2-pyridylamino)-1,3,5-triazin-2-yl]hydrazino]-4-(4-chlorophenyl)-1-methyl-6-oxo-pyrimidine-5-carbonitrile (C25H19ClN12O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H19ClN12O/c1-38-21(39)17(14-27)20(15-8-10-16(26)11-9-15)32-25(38)37-36-24-34-22(30-18-6-2-4-12-28-18)33-23(35-24)31-19-7-3-5-13-29-19/h2-13H,1H3,(H,32,37)(H3,28,29,30,31,33,34,35,36)

InChIKey

OAUWKGXFWKKUOC-UHFFFAOYSA-N

Compound name

2-[2-[4,6-bis(pyridin-2-ylamino)-1,3,5-triazin-2-yl]hydrazinyl]-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-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]+	539.15663	221.0
[M+Na]+	561.13857	228.9
[M-H]-	537.14207	222.5
[M+NH4]+	556.18317	214.3
[M+K]+	577.11251	217.6
[M+H-H2O]+	521.14661	197.9
[M+HCOO]-	583.14755	229.5
[M+CH3COO]-	597.16320	222.7
[M+Na-2H]-	559.12402	227.0
[M]+	538.14880	215.1
[M]-	538.14990	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.15663

221.0

[M+Na]+

561.13857

228.9

[M-H]-

537.14207

222.5

[M+NH4]+

556.18317

214.3

[M+K]+

577.11251

217.6

[M+H-H2O]+

521.14661

197.9

[M+HCOO]-

583.14755

229.5

[M+CH3COO]-

597.16320

222.7

[M+Na-2H]-

559.12402

227.0

[M]+

538.14880

215.1

[M]-

538.14990

215.1

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]-4-(4-chlorophenyl)-1-methyl-6-oxo-pyrimidine-5-carbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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