CID 505004

N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-n-[2-(trifluoromethyl)phenyl]propanamide

Structural Information

Molecular Formula
C25H18F3N3O2
SMILES
C1=CC=C2C=C(C=CC2=C1)CN(C3=CC=CC=C3C(F)(F)F)C(=O)CC(=O)C4=NC=CC=N4
InChI
InChI=1S/C25H18F3N3O2/c26-25(27,28)20-8-3-4-9-21(20)31(23(33)15-22(32)24-29-12-5-13-30-24)16-17-10-11-18-6-1-2-7-19(18)14-17/h1-14H,15-16H2
InChIKey
PGINHHNBSBDLHK-UHFFFAOYSA-N
Compound name
N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.1351 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.14238 206.6
[M+Na]+ 472.12432 212.1
[M-H]- 448.12782 211.0
[M+NH4]+ 467.16892 212.5
[M+K]+ 488.09826 205.5
[M+H-H2O]+ 432.13236 191.5
[M+HCOO]- 494.13330 220.4
[M+CH3COO]- 508.14895 235.2
[M+Na-2H]- 470.10977 209.6
[M]+ 449.13455 203.8
[M]- 449.13565 203.8
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.