CID 5280001

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

Structural Information

Molecular Formula
C21H15F6N3O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC=NC=C2)C(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C21H15F6N3O3/c1-2-15-16(30(19(33)29-18(15)32)10-11-3-5-28-6-4-11)17(31)12-7-13(20(22,23)24)9-14(8-12)21(25,26)27/h3-9H,2,10H2,1H3,(H,29,32,33)
InChIKey
ZHSMWSPJJLUDHR-UHFFFAOYSA-N
Compound name
6-[3,5-bis(trifluoromethyl)benzoyl]-5-ethyl-1-(pyridin-4-ylmethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.10175 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.10903 208.3
[M+Na]+ 494.09097 219.3
[M-H]- 470.09447 206.3
[M+NH4]+ 489.13557 211.5
[M+K]+ 510.06491 210.5
[M+H-H2O]+ 454.09901 192.5
[M+HCOO]- 516.09995 215.9
[M+CH3COO]- 530.11560 232.2
[M+Na-2H]- 492.07642 207.4
[M]+ 471.10120 202.6
[M]- 471.10230 202.6
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.