CID 3065678

108612-70-0

Structural Information

Molecular Formula
C25H24F4N6O
SMILES
CN(C1CCN(CC1)C2=NC3=CC=CC=C3N2CC4=CC(=C(C=C4)F)C(F)(F)F)C5=NC=CC(=O)N5
InChI
InChI=1S/C25H24F4N6O/c1-33(23-30-11-8-22(36)32-23)17-9-12-34(13-10-17)24-31-20-4-2-3-5-21(20)35(24)15-16-6-7-19(26)18(14-16)25(27,28)29/h2-8,11,14,17H,9-10,12-13,15H2,1H3,(H,30,32,36)
InChIKey
GUNWKNOCPVTUHD-UHFFFAOYSA-N
Compound name
2-[[1-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.19476 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.20204 220.6
[M+Na]+ 523.18398 228.8
[M-H]- 499.18748 223.1
[M+NH4]+ 518.22858 222.4
[M+K]+ 539.15792 218.7
[M+H-H2O]+ 483.19202 203.5
[M+HCOO]- 545.19296 228.5
[M+CH3COO]- 559.20861 225.3
[M+Na-2H]- 521.16943 219.1
[M]+ 500.19421 214.7
[M]- 500.19531 214.7
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

No patent data available for this compound.