CID 5279984

6-(3,5-difluorobenzoyl)-5-isopropyl-1-(4-pyridylmethyl)pyrimidine-2,4-dione

Structural Information

Molecular Formula
C20H17F2N3O3
SMILES
CC(C)C1=C(N(C(=O)NC1=O)CC2=CC=NC=C2)C(=O)C3=CC(=CC(=C3)F)F
InChI
InChI=1S/C20H17F2N3O3/c1-11(2)16-17(18(26)13-7-14(21)9-15(22)8-13)25(20(28)24-19(16)27)10-12-3-5-23-6-4-12/h3-9,11H,10H2,1-2H3,(H,24,27,28)
InChIKey
CNGCFUGUEKWDSQ-UHFFFAOYSA-N
Compound name
6-(3,5-difluorobenzoyl)-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

385.1238 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.13108 189.2
[M+Na]+ 408.11302 199.4
[M-H]- 384.11652 192.1
[M+NH4]+ 403.15762 195.9
[M+K]+ 424.08696 192.0
[M+H-H2O]+ 368.12106 176.4
[M+HCOO]- 430.12200 203.9
[M+CH3COO]- 444.13765 220.0
[M+Na-2H]- 406.09847 188.2
[M]+ 385.12325 188.5
[M]- 385.12435 188.5
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.