CID 488809

Chembl3618302

Structural Information

Molecular Formula

C₁₈H₁₅N₅

SMILES

C1=CC=C(C=C1)CNC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N

InChI

InChI=1S/C18H15N5/c19-12-14-6-8-16(9-7-14)22-18-20-11-10-17(23-18)21-13-15-4-2-1-3-5-15/h1-11H,13H2,(H2,20,21,22,23)

InChIKey

MLOCVODZBGTHFR-UHFFFAOYSA-N

Compound name

4-[[4-(benzylamino)pyrimidin-2-yl]amino]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 69
Patents: 301.13275 Da
Monoisotopic Mass: 3.6
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]+	302.14003	173.5
[M+Na]+	324.12197	181.6
[M-H]-	300.12547	177.3
[M+NH4]+	319.16657	182.6
[M+K]+	340.09591	173.6
[M+H-H2O]+	284.13001	155.8
[M+HCOO]-	346.13095	192.5
[M+CH3COO]-	360.14660	181.6
[M+Na-2H]-	322.10742	180.0
[M]+	301.13220	165.9
[M]-	301.13330	165.9

Literature stripe

literature stripe

Patent stripe

patents stripe