CID 135417374

2-(chloromethyl)quinazolin-4(3h)-one

Structural Information

Molecular Formula

C₉H₇ClN₂O

SMILES

C1=CC=C2C(=C1)C(=O)NC(=N2)CCl

InChI

InChI=1S/C9H7ClN2O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-4H,5H2,(H,11,12,13)

InChIKey

KSLWZHWJFFDMMK-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-3H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 140
Patents: 194.02469 Da
Monoisotopic Mass: 1.3
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]+	195.03197	136.1
[M+Na]+	217.01391	152.3
[M+NH4]+	212.05851	145.1
[M+K]+	232.98785	144.3
[M-H]-	193.01741	137.9
[M+Na-2H]-	214.99936	144.1
[M]+	194.02414	139.3
[M]-	194.02524	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe