CID 5280025

1-[(2-chloro-4-pyridyl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C21H20ClN3O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC(=NC=C2)Cl)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C21H20ClN3O3/c1-4-16-18(19(26)15-8-12(2)7-13(3)9-15)25(21(28)24-20(16)27)11-14-5-6-23-17(22)10-14/h5-10H,4,11H2,1-3H3,(H,24,27,28)
InChIKey
XIDKMNUNKCLODI-UHFFFAOYSA-N
Compound name
1-[(2-chloropyridin-4-yl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.11932 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.12660 193.1
[M+Na]+ 420.10854 204.6
[M-H]- 396.11204 198.6
[M+NH4]+ 415.15314 200.7
[M+K]+ 436.08248 196.3
[M+H-H2O]+ 380.11658 182.5
[M+HCOO]- 442.11752 206.0
[M+CH3COO]- 456.13317 221.6
[M+Na-2H]- 418.09399 192.8
[M]+ 397.11877 198.0
[M]- 397.11987 198.0
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.