CID 4413815

162469-87-6

Structural Information

Molecular Formula

C₉H₆Cl₂N₂O

SMILES

C1=CC2=NC(=CC(=O)N2C=C1Cl)CCl

InChI

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

InChIKey

VQYIAJIVEVIZOA-UHFFFAOYSA-N

Compound name

7-chloro-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 227.98572 Da
Monoisotopic Mass: 0.9
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	140.6
[M+Na]+	250.97494	153.4
[M-H]-	226.97844	142.2
[M+NH4]+	246.01954	158.8
[M+K]+	266.94888	147.5
[M+H-H2O]+	210.98298	134.5
[M+HCOO]-	272.98392	152.8
[M+CH3COO]-	286.99957	153.9
[M+Na-2H]-	248.96039	148.6
[M]+	227.98517	145.0
[M]-	227.98627	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe