CID 5279992

6-(3-chloro-5-methyl-benzoyl)-5-isopropyl-1-(4-pyridylmethyl)pyrimidine-2,4-dione

Structural Information

Molecular Formula
C21H20ClN3O3
SMILES
CC1=CC(=CC(=C1)Cl)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC=NC=C3)C(C)C
InChI
InChI=1S/C21H20ClN3O3/c1-12(2)17-18(19(26)15-8-13(3)9-16(22)10-15)25(21(28)24-20(17)27)11-14-4-6-23-7-5-14/h4-10,12H,11H2,1-3H3,(H,24,27,28)
InChIKey
WNMCLNBBJPVMRZ-UHFFFAOYSA-N
Compound name
6-(3-chloro-5-methylbenzoyl)-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

397.11932 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.12660 191.6
[M+Na]+ 420.10854 201.8
[M-H]- 396.11204 196.8
[M+NH4]+ 415.15314 198.8
[M+K]+ 436.08248 194.0
[M+H-H2O]+ 380.11658 181.0
[M+HCOO]- 442.11752 203.6
[M+CH3COO]- 456.13317 221.2
[M+Na-2H]- 418.09399 191.1
[M]+ 397.11877 195.6
[M]- 397.11987 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.