CID 63201

1915-77-1

Structural Information

Molecular Formula

C₁₆H₁₃ClN₂O

SMILES

CC1=C(C=CC=C1Cl)N2C(=NC3=CC=CC=C3C2=O)C

InChI

InChI=1S/C16H13ClN2O/c1-10-13(17)7-5-9-15(10)19-11(2)18-14-8-4-3-6-12(14)16(19)20/h3-9H,1-2H3

InChIKey

MCCICLHYQKULJG-UHFFFAOYSA-N

Compound name

3-(3-chloro-2-methylphenyl)-2-methylquinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 284.07166 Da
Monoisotopic Mass: 3.1
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]+	285.07894	163.2
[M+Na]+	307.06088	175.9
[M-H]-	283.06438	168.9
[M+NH4]+	302.10548	178.8
[M+K]+	323.03482	168.8
[M+H-H2O]+	267.06892	154.5
[M+HCOO]-	329.06986	179.5
[M+CH3COO]-	343.08551	175.8
[M+Na-2H]-	305.04633	169.0
[M]+	284.07111	167.4
[M]-	284.07221	167.4

Literature stripe

literature stripe

Patent stripe

patents stripe