CID 15957718

1-(4-trifluoromethoxybenzyl)-5-isopropyl-6-(3,5-dimethylphenoxy)-2,4-pyrimidinedione

Structural Information

Molecular Formula
C23H23F3N2O4
SMILES
CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=O)N2CC3=CC=C(C=C3)OC(F)(F)F)C(C)C)C
InChI
InChI=1S/C23H23F3N2O4/c1-13(2)19-20(29)27-22(30)28(21(19)31-18-10-14(3)9-15(4)11-18)12-16-5-7-17(8-6-16)32-23(24,25)26/h5-11,13H,12H2,1-4H3,(H,27,29,30)
InChIKey
QLPVEQICVOFSQT-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

448.16098 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.16826 206.6
[M+Na]+ 471.15020 216.5
[M-H]- 447.15370 209.5
[M+NH4]+ 466.19480 212.5
[M+K]+ 487.12414 210.1
[M+H-H2O]+ 431.15824 193.2
[M+HCOO]- 493.15918 219.8
[M+CH3COO]- 507.17483 231.7
[M+Na-2H]- 469.13565 204.7
[M]+ 448.16043 207.7
[M]- 448.16153 207.7
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