CID 5279993

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

Structural Information

Molecular Formula
C22H22FN3O3
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC=NC=C3)C(C)C)CF
InChI
InChI=1S/C22H22FN3O3/c1-13(2)18-19(20(27)17-9-14(3)8-16(10-17)11-23)26(22(29)25-21(18)28)12-15-4-6-24-7-5-15/h4-10,13H,11-12H2,1-3H3,(H,25,28,29)
InChIKey
XHRUGLHEVNDLCP-UHFFFAOYSA-N
Compound name
6-[3-(fluoromethyl)-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

395.16452 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.17180 194.9
[M+Na]+ 418.15374 204.1
[M-H]- 394.15724 198.8
[M+NH4]+ 413.19834 201.2
[M+K]+ 434.12768 196.8
[M+H-H2O]+ 378.16178 182.7
[M+HCOO]- 440.16272 210.0
[M+CH3COO]- 454.17837 223.2
[M+Na-2H]- 416.13919 193.5
[M]+ 395.16397 195.8
[M]- 395.16507 195.8
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.