CID 5280019

6-(3,5-dichlorobenzoyl)-5-isopropyl-1-[(2-methyl-4-pyridyl)methyl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C21H19Cl2N3O3
SMILES
CC1=NC=CC(=C1)CN2C(=C(C(=O)NC2=O)C(C)C)C(=O)C3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C21H19Cl2N3O3/c1-11(2)17-18(19(27)14-7-15(22)9-16(23)8-14)26(21(29)25-20(17)28)10-13-4-5-24-12(3)6-13/h4-9,11H,10H2,1-3H3,(H,25,28,29)
InChIKey
PWACJNRLGKWMIY-UHFFFAOYSA-N
Compound name
6-(3,5-dichlorobenzoyl)-1-[(2-methylpyridin-4-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.08035 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.08763 194.7
[M+Na]+ 454.06957 206.1
[M-H]- 430.07307 199.6
[M+NH4]+ 449.11417 201.5
[M+K]+ 470.04351 197.7
[M+H-H2O]+ 414.07761 184.8
[M+HCOO]- 476.07855 201.8
[M+CH3COO]- 490.09420 226.3
[M+Na-2H]- 452.05502 193.0
[M]+ 431.07980 200.5
[M]- 431.08090 200.5
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.