CID 5280032

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

Structural Information

Molecular Formula
C21H19F2N3O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC(=NC(=C2)C)C)C(=O)C3=CC(=CC(=C3)F)F
InChI
InChI=1S/C21H19F2N3O3/c1-4-17-18(19(27)14-7-15(22)9-16(23)8-14)26(21(29)25-20(17)28)10-13-5-11(2)24-12(3)6-13/h5-9H,4,10H2,1-3H3,(H,25,28,29)
InChIKey
AJLCYSWAQFNMGH-UHFFFAOYSA-N
Compound name
6-(3,5-difluorobenzoyl)-1-[(2,6-dimethylpyridin-4-yl)methyl]-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.13943 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.14671 195.0
[M+Na]+ 422.12865 206.9
[M-H]- 398.13215 198.4
[M+NH4]+ 417.17325 201.8
[M+K]+ 438.10259 198.8
[M+H-H2O]+ 382.13669 182.2
[M+HCOO]- 444.13763 210.3
[M+CH3COO]- 458.15328 224.7
[M+Na-2H]- 420.11410 193.0
[M]+ 399.13888 196.0
[M]- 399.13998 196.0
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.