CID 63386

3476-88-8

Structural Information

Molecular Formula

C₁₆H₁₂Cl₂N₂O

SMILES

CC1=C(C=CC(=C1)Cl)N2C(=NC3=C(C2=O)C(=CC=C3)Cl)C

InChI

InChI=1S/C16H12Cl2N2O/c1-9-8-11(17)6-7-14(9)20-10(2)19-13-5-3-4-12(18)15(13)16(20)21/h3-8H,1-2H3

InChIKey

KUIHLOHNUGOCTO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 318.03265 Da
Monoisotopic Mass: 3.8
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]+	319.039926	168.6
[M+Na]+	341.021868	182.4
[M-H]-	317.025374	173.6
[M+NH4]+	336.066473	183.5
[M+K]+	356.995808	174.5
[M+H-H2O]+	301.029910	160.4
[M+HCOO]-	363.030851	179.6
[M+CH3COO]-	377.046501	180.6
[M+Na-2H]-	339.007316	172.8
[M]+	318.03210142	174.3
[M]-	318.03319858	174.3

Literature stripe

literature stripe

Patent stripe

patents stripe