CID 16074078

2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-1-phenyl-ethanone

Structural Information

Molecular Formula
C23H25F2N5O2
SMILES
C1CN(CCN1CC(=O)C2=CC=CC=C2)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O
InChI
InChI=1S/C23H25F2N5O2/c24-19-6-7-20(21(25)12-19)23(32,15-30-17-26-16-27-30)14-29-10-8-28(9-11-29)13-22(31)18-4-2-1-3-5-18/h1-7,12,16-17,32H,8-11,13-15H2
InChIKey
LQGZZSBFXYQXJV-UHFFFAOYSA-N
Compound name
2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

441.19763 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.20491 205.6
[M+Na]+ 464.18685 209.7
[M-H]- 440.19035 207.0
[M+NH4]+ 459.23145 207.6
[M+K]+ 480.16079 201.9
[M+H-H2O]+ 424.19489 190.5
[M+HCOO]- 486.19583 213.1
[M+CH3COO]- 500.21148 210.3
[M+Na-2H]- 462.17230 203.9
[M]+ 441.19708 199.6
[M]- 441.19818 199.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.