CID 135498653

730951-40-3

Structural Information

Molecular Formula

C₉H₆Cl₂N₂O

SMILES

C1=CC2=C(C=C1Cl)N=C(NC2=O)CCl

InChI

InChI=1S/C9H6Cl2N2O/c10-4-8-12-7-3-5(11)1-2-6(7)9(14)13-8/h1-3H,4H2,(H,12,13,14)

InChIKey

TZKMSVDMQKWFBI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 227.98572 Da
Monoisotopic Mass: 1.9
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]+	228.99300	142.0
[M+Na]+	250.97494	159.0
[M+NH4]+	246.01954	151.0
[M+K]+	266.94888	150.5
[M-H]-	226.97844	143.7
[M+Na-2H]-	248.96039	149.6
[M]+	227.98517	145.6
[M]-	227.98627	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe