CID 3071130

Brn 4512303

Structural Information

Molecular Formula

C₁₇H₁₂Cl₂N₂O

SMILES

CC1=NC(=CC(=O)N1C2=C(C=CC=C2Cl)Cl)C3=CC=CC=C3

InChI

InChI=1S/C17H12Cl2N2O/c1-11-20-15(12-6-3-2-4-7-12)10-16(22)21(11)17-13(18)8-5-9-14(17)19/h2-10H,1H3

InChIKey

LPWPCGBVIJVGLZ-UHFFFAOYSA-N

Compound name

3-(2,6-dichlorophenyl)-2-methyl-6-phenylpyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 330.03265 Da
Monoisotopic Mass: 3.9
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]+	331.039926	171.9
[M+Na]+	353.021868	184.3
[M-H]-	329.025374	178.7
[M+NH4]+	348.066473	184.6
[M+K]+	368.995808	176.0
[M+H-H2O]+	313.029910	162.4
[M+HCOO]-	375.030851	184.1
[M+CH3COO]-	389.046501	183.5
[M+Na-2H]-	351.007316	175.7
[M]+	330.03210142	176.3
[M]-	330.03319858	176.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.