CID 15957719

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

Structural Information

Molecular Formula
C23H21F3N2O4
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC=C(C=C2)OC(F)(F)F)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C23H21F3N2O4/c1-4-18-19(20(29)16-10-13(2)9-14(3)11-16)28(22(31)27-21(18)30)12-15-5-7-17(8-6-15)32-23(24,25)26/h5-11H,4,12H2,1-3H3,(H,27,30,31)
InChIKey
WEUHAEQVIXBNNB-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylbenzoyl)-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

446.14536 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.15264 205.3
[M+Na]+ 469.13458 215.5
[M-H]- 445.13808 208.3
[M+NH4]+ 464.17918 211.1
[M+K]+ 485.10852 208.4
[M+H-H2O]+ 429.14262 192.0
[M+HCOO]- 491.14356 218.7
[M+CH3COO]- 505.15921 231.1
[M+Na-2H]- 467.12003 203.5
[M]+ 446.14481 205.7
[M]- 446.14591 205.7
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