CID 5279990

6-(3,5-dichlorobenzoyl)-5-isopropyl-1-(4-pyridylmethyl)pyrimidine-2,4-dione

Structural Information

Molecular Formula
C20H17Cl2N3O3
SMILES
CC(C)C1=C(N(C(=O)NC1=O)CC2=CC=NC=C2)C(=O)C3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C20H17Cl2N3O3/c1-11(2)16-17(18(26)13-7-14(21)9-15(22)8-13)25(20(28)24-19(16)27)10-12-3-5-23-6-4-12/h3-9,11H,10H2,1-2H3,(H,24,27,28)
InChIKey
JNPXJMKJBKUSPJ-UHFFFAOYSA-N
Compound name
6-(3,5-dichlorobenzoyl)-5-propan-2-yl-1-(pyridin-4-ylmethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.0647 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.07198 190.4
[M+Na]+ 440.05392 201.3
[M-H]- 416.05742 195.0
[M+NH4]+ 435.09852 197.4
[M+K]+ 456.02786 193.0
[M+H-H2O]+ 400.06196 180.4
[M+HCOO]- 462.06290 197.7
[M+CH3COO]- 476.07855 222.2
[M+Na-2H]- 438.03937 189.9
[M]+ 417.06415 195.4
[M]- 417.06525 195.4
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.