CID 5280027

2,4(1h,3h)-pyrimidinedione, 6-(3,5-difluorobenzoyl)-5-(1-methylethyl)-1-[(2,6-dimethyl-4-pyridinyl)methyl]-

Structural Information

Molecular Formula
C22H21F2N3O3
SMILES
CC1=CC(=CC(=N1)C)CN2C(=C(C(=O)NC2=O)C(C)C)C(=O)C3=CC(=CC(=C3)F)F
InChI
InChI=1S/C22H21F2N3O3/c1-11(2)18-19(20(28)15-7-16(23)9-17(24)8-15)27(22(30)26-21(18)29)10-14-5-12(3)25-13(4)6-14/h5-9,11H,10H2,1-4H3,(H,26,29,30)
InChIKey
MMTAPDBDKHCNJD-UHFFFAOYSA-N
Compound name
6-(3,5-difluorobenzoyl)-1-[(2,6-dimethylpyridin-4-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.1551 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.16238 198.2
[M+Na]+ 436.14432 209.2
[M-H]- 412.14782 201.5
[M+NH4]+ 431.18892 204.3
[M+K]+ 452.11826 201.6
[M+H-H2O]+ 396.15236 185.5
[M+HCOO]- 458.15330 212.1
[M+CH3COO]- 472.16895 228.5
[M+Na-2H]- 434.12977 194.7
[M]+ 413.15455 199.0
[M]- 413.15565 199.0
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.