CID 63514

Brn 3565100

Structural Information

Molecular Formula

C₂₂H₁₇N₃O₂

SMILES

CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)CC(=O)C4=CC=NC=C4

InChI

InChI=1S/C22H17N3O2/c1-15-6-2-5-9-19(15)25-21(14-20(26)16-10-12-23-13-11-16)24-18-8-4-3-7-17(18)22(25)27/h2-13H,14H2,1H3

InChIKey

YEQWDEPCZZKAGH-UHFFFAOYSA-N

Compound name

3-(2-methylphenyl)-2-(2-oxo-2-pyridin-4-ylethyl)quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 355.13208 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]+	356.13936	187.0
[M+Na]+	378.12130	196.2
[M-H]-	354.12480	193.7
[M+NH4]+	373.16590	195.8
[M+K]+	394.09524	188.7
[M+H-H2O]+	338.12934	174.5
[M+HCOO]-	400.13028	204.7
[M+CH3COO]-	414.14593	196.5
[M+Na-2H]-	376.10675	192.0
[M]+	355.13153	188.1
[M]-	355.13263	188.1

Literature stripe

literature stripe

Patent stripe

patents stripe