CID 15957751

Schembl6086687

Structural Information

Molecular Formula
C22H20F2N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=C(C=CC(=C2)F)F)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C22H20F2N2O3/c1-4-17-19(20(27)14-8-12(2)7-13(3)9-14)26(22(29)25-21(17)28)11-15-10-16(23)5-6-18(15)24/h5-10H,4,11H2,1-3H3,(H,25,28,29)
InChIKey
NIFRZZQPYCPQQV-UHFFFAOYSA-N
Compound name
1-[(2,5-difluorophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

398.1442 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.15148 194.0
[M+Na]+ 421.13342 205.4
[M-H]- 397.13692 198.5
[M+NH4]+ 416.17802 202.2
[M+K]+ 437.10736 197.6
[M+H-H2O]+ 381.14146 181.7
[M+HCOO]- 443.14240 210.3
[M+CH3COO]- 457.15805 224.9
[M+Na-2H]- 419.11887 191.4
[M]+ 398.14365 194.8
[M]- 398.14475 194.8
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

patents stripe