CID 5280021

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

Structural Information

Molecular Formula
C22H23N3O3
SMILES
CC1=CC(=CC=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC(=NC=C3)C)C(C)C
InChI
InChI=1S/C22H23N3O3/c1-13(2)18-19(20(26)17-7-5-6-14(3)10-17)25(22(28)24-21(18)27)12-16-8-9-23-15(4)11-16/h5-11,13H,12H2,1-4H3,(H,24,27,28)
InChIKey
ONXFWSSEDCHIRV-UHFFFAOYSA-N
Compound name
6-(3-methylbenzoyl)-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

377.17395 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.18123 191.5
[M+Na]+ 400.16317 200.7
[M-H]- 376.16667 196.8
[M+NH4]+ 395.20777 198.6
[M+K]+ 416.13711 194.0
[M+H-H2O]+ 360.17121 180.4
[M+HCOO]- 422.17215 207.7
[M+CH3COO]- 436.18780 220.7
[M+Na-2H]- 398.14862 190.8
[M]+ 377.17340 193.5
[M]- 377.17450 193.5
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.