CID 15957717

1-(4-trifluoromethoxybenzyl)-5-ethyl-6-(3,5-dimethyl-phenoxy)-2,4-pyrimidinedione

Structural Information

Molecular Formula
C22H21F3N2O4
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC=C(C=C2)OC(F)(F)F)OC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C22H21F3N2O4/c1-4-18-19(28)26-21(29)27(20(18)30-17-10-13(2)9-14(3)11-17)12-15-5-7-16(8-6-15)31-22(23,24)25/h5-11H,4,12H2,1-3H3,(H,26,28,29)
InChIKey
BOWGPPVMCOODEV-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenoxy)-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

434.14536 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.15264 203.4
[M+Na]+ 457.13458 214.1
[M-H]- 433.13808 206.4
[M+NH4]+ 452.17918 209.9
[M+K]+ 473.10852 207.1
[M+H-H2O]+ 417.14262 189.9
[M+HCOO]- 479.14356 217.9
[M+CH3COO]- 493.15921 228.0
[M+Na-2H]- 455.12003 203.0
[M]+ 434.14481 204.7
[M]- 434.14591 204.7
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