CID 3071177

Brn 4486875

Structural Information

Molecular Formula
C17H13ClN2O
SMILES
CC1=NC(=CC(=O)N1C2=CC=CC=C2Cl)C3=CC=CC=C3
InChI
InChI=1S/C17H13ClN2O/c1-12-19-15(13-7-3-2-4-8-13)11-17(21)20(12)16-10-6-5-9-14(16)18/h2-11H,1H3
InChIKey
AQLDDVLCFFOVNY-UHFFFAOYSA-N
Compound name
3-(2-chlorophenyl)-2-methyl-6-phenylpyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.07166 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.07894 166.5
[M+Na]+ 319.06088 177.8
[M-H]- 295.06438 174.0
[M+NH4]+ 314.10548 179.9
[M+K]+ 335.03482 170.4
[M+H-H2O]+ 279.06892 156.6
[M+HCOO]- 341.06986 183.9
[M+CH3COO]- 355.08551 178.6
[M+Na-2H]- 317.04633 171.8
[M]+ 296.07111 169.2
[M]- 296.07221 169.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.