CID 5280000

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

Structural Information

Molecular Formula
C22H17F6N3O3
SMILES
CC(C)C1=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/C22H17F6N3O3/c1-11(2)16-17(31(20(34)30-19(16)33)10-12-3-5-29-6-4-12)18(32)13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h3-9,11H,10H2,1-2H3,(H,30,33,34)
InChIKey
ONFYSHVHADDELT-UHFFFAOYSA-N
Compound name
6-[3,5-bis(trifluoromethyl)benzoyl]-5-propan-2-yl-1-(pyridin-4-ylmethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.1174 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.12468 210.8
[M+Na]+ 508.10662 221.1
[M-H]- 484.11012 208.8
[M+NH4]+ 503.15122 213.4
[M+K]+ 524.08056 212.8
[M+H-H2O]+ 468.11466 195.2
[M+HCOO]- 530.11560 217.2
[M+CH3COO]- 544.13125 235.9
[M+Na-2H]- 506.09207 208.6
[M]+ 485.11685 204.9
[M]- 485.11795 204.9
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.