CID 24898516

Ec 617-648-0

Structural Information

Molecular Formula

C₁₁H₁₁ClN₂O₂

SMILES

CC1=C(C(=O)N2C=CC=C(C2=N1)O)CCCl

InChI

InChI=1S/C11H11ClN2O2/c1-7-8(4-5-12)11(16)14-6-2-3-9(15)10(14)13-7/h2-3,6,15H,4-5H2,1H3

InChIKey

NMALKTKBJPTUDK-UHFFFAOYSA-N

Compound name

3-(2-chloroethyl)-9-hydroxy-2-methylpyrido[1,2-a]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 88
Patents: 238.0509 Da
Monoisotopic Mass: 1.2
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]+	239.058176	148.1
[M+Na]+	261.040118	160.3
[M-H]-	237.043624	149.3
[M+NH4]+	256.084723	165.2
[M+K]+	277.014058	154.7
[M+H-H2O]+	221.048160	141.6
[M+HCOO]-	283.049101	163.6
[M+CH3COO]-	297.064751	189.4
[M+Na-2H]-	259.025566	154.7
[M]+	238.05035142	152.3
[M]-	238.05144858	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe