CID 2806026

86236-77-3

Structural Information

Molecular Formula

C₁₉H₂₁N₃

SMILES

C1C(CN(CN1CC2=CC=CC=C2)CC3=CC=CC=C3)C#N

InChI

InChI=1S/C19H21N3/c20-11-19-14-21(12-17-7-3-1-4-8-17)16-22(15-19)13-18-9-5-2-6-10-18/h1-10,19H,12-16H2

InChIKey

PSDQOOQJPHTEIA-UHFFFAOYSA-N

Compound name

1,3-dibenzyl-1,3-diazinane-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 291.17355 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

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]+	292.180826	169.7
[M+Na]+	314.162768	176.8
[M-H]-	290.166274	173.0
[M+NH4]+	309.207373	179.9
[M+K]+	330.136708	168.5
[M+H-H2O]+	274.170810	152.3
[M+HCOO]-	336.171751	183.2
[M+CH3COO]-	350.187401	177.4
[M+Na-2H]-	312.148216	172.5
[M]+	291.17300142	160.0
[M]-	291.17409858	160.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.