CID 9567

Mecloqualone

Structural Information

Molecular Formula

C₁₅H₁₁ClN₂O

SMILES

CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3Cl

InChI

InChI=1S/C15H11ClN2O/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3

InChIKey

SFITWQDBYUMAPS-UHFFFAOYSA-N

Compound name

3-(2-chlorophenyl)-2-methylquinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 19
References: 3999
Patents: 270.056 Da
Monoisotopic Mass: 2.8
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]+	271.06328	158.4
[M+Na]+	293.04522	170.7
[M-H]-	269.04872	163.8
[M+NH4]+	288.08982	174.3
[M+K]+	309.01916	163.7
[M+H-H2O]+	253.05326	149.7
[M+HCOO]-	315.05420	175.1
[M+CH3COO]-	329.06985	171.1
[M+Na-2H]-	291.03067	165.5
[M]+	270.05545	161.8
[M]-	270.05655	161.8

Literature stripe

literature stripe

Patent stripe

patents stripe