CID 5279994

5-ethyl-6-[3-(fluoromethyl)-5-methyl-benzoyl]-1-(4-pyridylmethyl)pyrimidine-2,4-dione

Structural Information

Molecular Formula
C21H20FN3O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC=NC=C2)C(=O)C3=CC(=CC(=C3)CF)C
InChI
InChI=1S/C21H20FN3O3/c1-3-17-18(19(26)16-9-13(2)8-15(10-16)11-22)25(21(28)24-20(17)27)12-14-4-6-23-7-5-14/h4-10H,3,11-12H2,1-2H3,(H,24,27,28)
InChIKey
BVTUFNGTKDIMTC-UHFFFAOYSA-N
Compound name
5-ethyl-6-[3-(fluoromethyl)-5-methylbenzoyl]-1-(pyridin-4-ylmethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.14886 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.15614 191.5
[M+Na]+ 404.13808 201.5
[M-H]- 380.14158 195.4
[M+NH4]+ 399.18268 198.4
[M+K]+ 420.11202 193.8
[M+H-H2O]+ 364.14612 179.2
[M+HCOO]- 426.14706 207.9
[M+CH3COO]- 440.16271 219.4
[M+Na-2H]- 402.12353 191.6
[M]+ 381.14831 192.6
[M]- 381.14941 192.6
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.