CID 5280023

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

Structural Information

Molecular Formula
C22H23N3O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC(=NC=C2)C)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C22H23N3O3/c1-5-18-19(20(26)17-9-13(2)8-14(3)10-17)25(22(28)24-21(18)27)12-16-6-7-23-15(4)11-16/h6-11H,5,12H2,1-4H3,(H,24,27,28)
InChIKey
IRWDKUWYPACDIS-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylbenzoyl)-5-ethyl-1-[(2-methylpyridin-4-yl)methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.17395 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.18123 192.7
[M+Na]+ 400.16317 203.1
[M-H]- 376.16667 198.3
[M+NH4]+ 395.20777 200.2
[M+K]+ 416.13711 195.8
[M+H-H2O]+ 360.17121 181.5
[M+HCOO]- 422.17215 209.8
[M+CH3COO]- 436.18780 221.1
[M+Na-2H]- 398.14862 192.2
[M]+ 377.17340 195.6
[M]- 377.17450 195.6
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.