CID 5280022

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

Structural Information

Molecular Formula
C22H22ClN3O3
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC(=NC=C3)Cl)C(C)C)C
InChI
InChI=1S/C22H22ClN3O3/c1-12(2)18-19(20(27)16-8-13(3)7-14(4)9-16)26(22(29)25-21(18)28)11-15-5-6-24-17(23)10-15/h5-10,12H,11H2,1-4H3,(H,25,28,29)
InChIKey
JUYUOYBIOUIYOB-UHFFFAOYSA-N
Compound name
1-[(2-chloropyridin-4-yl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.13498 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.14226 195.9
[M+Na]+ 434.12420 206.6
[M-H]- 410.12770 201.4
[M+NH4]+ 429.16880 202.9
[M+K]+ 450.09814 198.7
[M+H-H2O]+ 394.13224 185.4
[M+HCOO]- 456.13318 207.6
[M+CH3COO]- 470.14883 225.4
[M+Na-2H]- 432.10965 194.2
[M]+ 411.13443 200.7
[M]- 411.13553 200.7
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.