CID 677888

3-(4-chlorobenzyl)quinazolin-4(3h)-one

Structural Information

Molecular Formula

C₁₅H₁₁ClN₂O

SMILES

C1=CC=C2C(=C1)C(=O)N(C=N2)CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C15H11ClN2O/c16-12-7-5-11(6-8-12)9-18-10-17-14-4-2-1-3-13(14)15(18)19/h1-8,10H,9H2

InChIKey

AKRYEYOAOUPPMF-UHFFFAOYSA-N

Compound name

3-[(4-chlorophenyl)methyl]quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 7
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]+	271.063276	158.1
[M+Na]+	293.045218	169.5
[M-H]-	269.048724	163.2
[M+NH4]+	288.089823	173.7
[M+K]+	309.019158	162.5
[M+H-H2O]+	253.053260	149.2
[M+HCOO]-	315.054201	174.8
[M+CH3COO]-	329.069851	170.5
[M+Na-2H]-	291.030666	166.0
[M]+	270.05545142	161.2
[M]-	270.05654858	161.2

Literature stripe

literature stripe

Patent stripe

patents stripe