CID 5280035

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

Structural Information

Molecular Formula
C21H20N4O5
SMILES
CC1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C2=C(C(=O)NC(=O)N2CC3=CC=NC=C3)C(C)C
InChI
InChI=1S/C21H20N4O5/c1-12(2)17-18(19(26)15-8-13(3)9-16(10-15)25(29)30)24(21(28)23-20(17)27)11-14-4-6-22-7-5-14/h4-10,12H,11H2,1-3H3,(H,23,27,28)
InChIKey
IDUYCCFDLHPPSW-UHFFFAOYSA-N
Compound name
6-(3-methyl-5-nitrobenzoyl)-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

408.14337 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.15065 194.6
[M+Na]+ 431.13259 201.6
[M-H]- 407.13609 200.1
[M+NH4]+ 426.17719 199.1
[M+K]+ 447.10653 191.7
[M+H-H2O]+ 391.14063 187.6
[M+HCOO]- 453.14157 212.0
[M+CH3COO]- 467.15722 218.6
[M+Na-2H]- 429.11804 197.1
[M]+ 408.14282 194.5
[M]- 408.14392 194.5
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.