CID 3007394

108664-29-5

Structural Information

Molecular Formula

C₁₃H₉ClN₂O₂

SMILES

C=C(C(=O)C1=CC=C(C=C1)Cl)N2C=NC=CC2=O

InChI

InChI=1S/C13H9ClN2O2/c1-9(16-8-15-7-6-12(16)17)13(18)10-2-4-11(14)5-3-10/h2-8H,1H2

InChIKey

FNKSZCYWCKCZBX-UHFFFAOYSA-N

Compound name

3-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 260.03525 Da
Monoisotopic Mass: 2.1
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]+	261.04253	152.4
[M+Na]+	283.02447	162.2
[M-H]-	259.02797	156.7
[M+NH4]+	278.06907	167.0
[M+K]+	298.99841	156.7
[M+H-H2O]+	243.03251	144.3
[M+HCOO]-	305.03345	168.8
[M+CH3COO]-	319.04910	193.8
[M+Na-2H]-	281.00992	157.0
[M]+	260.03470	154.5
[M]-	260.03580	154.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.