CID 15957752

Schembl6086885

Structural Information

Molecular Formula
C23H22F2N2O3
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=C(C=CC(=C3)F)F)C(C)C)C
InChI
InChI=1S/C23H22F2N2O3/c1-12(2)19-20(21(28)15-8-13(3)7-14(4)9-15)27(23(30)26-22(19)29)11-16-10-17(24)5-6-18(16)25/h5-10,12H,11H2,1-4H3,(H,26,29,30)
InChIKey
XLVBPDDKWWHDNR-UHFFFAOYSA-N
Compound name
1-[(2,5-difluorophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

412.15985 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.16713 197.2
[M+Na]+ 435.14907 207.9
[M-H]- 411.15257 201.7
[M+NH4]+ 430.19367 204.8
[M+K]+ 451.12301 200.5
[M+H-H2O]+ 395.15711 185.1
[M+HCOO]- 457.15805 212.3
[M+CH3COO]- 471.17370 228.7
[M+Na-2H]- 433.13452 193.2
[M]+ 412.15930 197.9
[M]- 412.16040 197.9
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

patents stripe