PubChemLite - 2-[2-[4,6-bis(benzylamino)-1,3,5-triazin-2-yl]hydrazino]-1-methyl-6-oxo-4-phenyl-pyrimidine-5-carbonitrile (C29H26N10O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H26N10O/c1-39-25(40)23(17-30)24(22-15-9-4-10-16-22)33-29(39)38-37-28-35-26(31-18-20-11-5-2-6-12-20)34-27(36-28)32-19-21-13-7-3-8-14-21/h2-16H,18-19H2,1H3,(H,33,38)(H3,31,32,34,35,36,37)

InChIKey

YIDNLCDZGPKIBZ-UHFFFAOYSA-N

Compound name

2-[2-[4,6-bis(benzylamino)-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]+	531.23638	226.0
[M+Na]+	553.21832	231.8
[M-H]-	529.22182	229.5
[M+NH4]+	548.26292	221.0
[M+K]+	569.19226	220.6
[M+H-H2O]+	513.22636	203.1
[M+HCOO]-	575.22730	240.2
[M+CH3COO]-	589.24295	227.9
[M+Na-2H]-	551.20377	230.9
[M]+	530.22855	218.0
[M]-	530.22965	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.23638

226.0

[M+Na]+

553.21832

231.8

[M-H]-

529.22182

229.5

[M+NH4]+

548.26292

221.0

[M+K]+

569.19226

220.6

[M+H-H2O]+

513.22636

203.1

[M+HCOO]-

575.22730

240.2

[M+CH3COO]-

589.24295

227.9

[M+Na-2H]-

551.20377

230.9

[M]+

530.22855

218.0

[M]-

530.22965

218.0

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]-1-methyl-6-oxo-4-phenyl-pyrimidine-5-carbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe