CID 135461727

Chembl136390

Structural Information

Molecular Formula

C₁₅H₁₁ClN₂O₂

SMILES

COC1=CC=CC(=C1)C2=NC3=C(C=C(C=C3)Cl)C(=O)N2

InChI

InChI=1S/C15H11ClN2O2/c1-20-11-4-2-3-9(7-11)14-17-13-6-5-10(16)8-12(13)15(19)18-14/h2-8H,1H3,(H,17,18,19)

InChIKey

GEPNISACABGZJZ-UHFFFAOYSA-N

Compound name

6-chloro-2-(3-methoxyphenyl)-3H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 286.0509 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]+	287.058176	161.5
[M+Na]+	309.040118	173.2
[M-H]-	285.043624	165.7
[M+NH4]+	304.084723	176.0
[M+K]+	325.014058	166.1
[M+H-H2O]+	269.048160	153.1
[M+HCOO]-	331.049101	176.9
[M+CH3COO]-	345.064751	173.4
[M+Na-2H]-	307.025566	168.3
[M]+	286.05035142	164.6
[M]-	286.05144858	164.6

Literature stripe

literature stripe

Patent stripe

patents stripe