CID 163890

112675-52-2

Structural Information

Molecular Formula

C₁₈H₁₄N₆

SMILES

C1=CC=NC(=C1)C2=NC(=NC=C2)NC3=CC(=CC=C3)N4C=CN=C4

InChI

InChI=1S/C18H14N6/c1-2-8-20-16(6-1)17-7-9-21-18(23-17)22-14-4-3-5-15(12-14)24-11-10-19-13-24/h1-13H,(H,21,22,23)

InChIKey

SERDALJOTOQTDL-UHFFFAOYSA-N

Compound name

N-(3-imidazol-1-ylphenyl)-4-pyridin-2-ylpyrimidin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 18
Patents: 314.128 Da
Monoisotopic Mass: 2.5
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]+	315.13528	171.8
[M+Na]+	337.11722	180.1
[M-H]-	313.12072	178.2
[M+NH4]+	332.16182	179.7
[M+K]+	353.09116	172.3
[M+H-H2O]+	297.12526	158.4
[M+HCOO]-	359.12620	192.0
[M+CH3COO]-	373.14185	181.5
[M+Na-2H]-	335.10267	178.9
[M]+	314.12745	170.2
[M]-	314.12855	170.2

Literature stripe

literature stripe

Patent stripe

patents stripe