CID 5280036

2,4(1h,3h)-pyrimidinedione, 6-(3-methyl-5-nitrobenzoyl)-5-isopropyl-1-(2-methyl-4-pyridinylmethyl)-

Structural Information

Molecular Formula
C22H22N4O5
SMILES
CC1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C2=C(C(=O)NC(=O)N2CC3=CC(=NC=C3)C)C(C)C
InChI
InChI=1S/C22H22N4O5/c1-12(2)18-19(20(27)16-7-13(3)8-17(10-16)26(30)31)25(22(29)24-21(18)28)11-15-5-6-23-14(4)9-15/h5-10,12H,11H2,1-4H3,(H,24,28,29)
InChIKey
RPSMDQASBTZBRT-UHFFFAOYSA-N
Compound name
6-(3-methyl-5-nitrobenzoyl)-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

422.15903 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.16631 199.2
[M+Na]+ 445.14825 206.6
[M-H]- 421.15175 205.0
[M+NH4]+ 440.19285 203.4
[M+K]+ 461.12219 196.7
[M+H-H2O]+ 405.15629 192.2
[M+HCOO]- 467.15723 216.2
[M+CH3COO]- 481.17288 222.8
[M+Na-2H]- 443.13370 200.5
[M]+ 422.15848 199.8
[M]- 422.15958 199.8
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.