CID 5280024

5-ethyl-6-(3-fluoro-5-methyl-benzoyl)-1-[(2-methyl-4-pyridyl)methyl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C21H20FN3O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC(=NC=C2)C)C(=O)C3=CC(=CC(=C3)C)F
InChI
InChI=1S/C21H20FN3O3/c1-4-17-18(19(26)15-7-12(2)8-16(22)10-15)25(21(28)24-20(17)27)11-14-5-6-23-13(3)9-14/h5-10H,4,11H2,1-3H3,(H,24,27,28)
InChIKey
MSEBUXVLORHYEE-UHFFFAOYSA-N
Compound name
5-ethyl-6-(3-fluoro-5-methylbenzoyl)-1-[(2-methylpyridin-4-yl)methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.14886 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.15614 191.6
[M+Na]+ 404.13808 202.5
[M-H]- 380.14158 196.0
[M+NH4]+ 399.18268 198.9
[M+K]+ 420.11202 194.9
[M+H-H2O]+ 364.14612 179.6
[M+HCOO]- 426.14706 208.0
[M+CH3COO]- 440.16271 220.7
[M+Na-2H]- 402.12353 191.0
[M]+ 381.14831 193.2
[M]- 381.14941 193.2
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.