CID 457813

Chembl3753238

Structural Information

Molecular Formula

C₁₇H₁₇ClN₂O₂

SMILES

CCOC1(C2=C(C=CC(=C2)Cl)NC(=O)N1C)C3=CC=CC=C3

InChI

InChI=1S/C17H17ClN2O2/c1-3-22-17(12-7-5-4-6-8-12)14-11-13(18)9-10-15(14)19-16(21)20(17)2/h4-11H,3H2,1-2H3,(H,19,21)

InChIKey

CCRFIOFFGAXDSM-UHFFFAOYSA-N

Compound name

6-chloro-4-ethoxy-3-methyl-4-phenyl-1H-quinazolin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 316.09787 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]+	317.10515	172.2
[M+Na]+	339.08709	182.0
[M-H]-	315.09059	175.7
[M+NH4]+	334.13169	187.3
[M+K]+	355.06103	175.2
[M+H-H2O]+	299.09513	163.6
[M+HCOO]-	361.09607	184.2
[M+CH3COO]-	375.11172	182.7
[M+Na-2H]-	337.07254	177.1
[M]+	316.09732	173.5
[M]-	316.09842	173.5

Literature stripe

literature stripe

Patent stripe

patents stripe