CID 100861

3-(2-chloroethyl)-2,8-dimethyl-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

Molecular Formula

C₁₂H₁₃ClN₂O

SMILES

CC1=CC2=NC(=C(C(=O)N2C=C1)CCCl)C

InChI

InChI=1S/C12H13ClN2O/c1-8-4-6-15-11(7-8)14-9(2)10(3-5-13)12(15)16/h4,6-7H,3,5H2,1-2H3

InChIKey

TUXBVLXGIDGWBF-UHFFFAOYSA-N

Compound name

3-(2-chloroethyl)-2,8-dimethylpyrido[1,2-a]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 236.07164 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]+	237.078916	149.3
[M+Na]+	259.060858	161.6
[M-H]-	235.064364	151.7
[M+NH4]+	254.105463	167.2
[M+K]+	275.034798	156.0
[M+H-H2O]+	219.068900	142.4
[M+HCOO]-	281.069841	165.7
[M+CH3COO]-	295.085491	192.8
[M+Na-2H]-	257.046306	155.7
[M]+	236.07109142	154.2
[M]-	236.07218858	154.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe