PubChemLite - 2-[2-[4,6-bis(benzylamino)-1,3,5-triazin-2-yl]hydrazino]-4-(4-chlorophenyl)-1-methyl-6-oxo-pyrimidine-5-carbonitrile (C29H25ClN10O)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C(=C(N=C1NNC2=NC(=NC(=N2)NCC3=CC=CC=C3)NCC4=CC=CC=C4)C5=CC=C(C=C5)Cl)C#N

InChI

InChI=1S/C29H25ClN10O/c1-40-25(41)23(16-31)24(21-12-14-22(30)15-13-21)34-29(40)39-38-28-36-26(32-17-19-8-4-2-5-9-19)35-27(37-28)33-18-20-10-6-3-7-11-20/h2-15H,17-18H2,1H3,(H,34,39)(H3,32,33,35,36,37,38)

InChIKey

ITYFSXCNIRAQBR-UHFFFAOYSA-N

Compound name

2-[2-[4,6-bis(benzylamino)-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]+	565.19738	233.4
[M+Na]+	587.17932	240.6
[M-H]-	563.18282	236.9
[M+NH4]+	582.22392	228.4
[M+K]+	603.15326	228.9
[M+H-H2O]+	547.18736	210.7
[M+HCOO]-	609.18830	243.6
[M+CH3COO]-	623.20395	235.2
[M+Na-2H]-	585.16477	237.0
[M]+	564.18955	228.1
[M]-	564.19065	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.19738

233.4

[M+Na]+

587.17932

240.6

[M-H]-

563.18282

236.9

[M+NH4]+

582.22392

228.4

[M+K]+

603.15326

228.9

[M+H-H2O]+

547.18736

210.7

[M+HCOO]-

609.18830

243.6

[M+CH3COO]-

623.20395

235.2

[M+Na-2H]-

585.16477

237.0

[M]+

564.18955

228.1

[M]-

564.19065

228.1

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(benzylamino)-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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