CID 16074072

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

Structural Information

Molecular Formula
C23H24F2N6O4
SMILES
C1CN(CCN1CC(=O)C2=CC(=CC=C2)[N+](=O)[O-])CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O
InChI
InChI=1S/C23H24F2N6O4/c24-18-4-5-20(21(25)11-18)23(33,14-30-16-26-15-27-30)13-29-8-6-28(7-9-29)12-22(32)17-2-1-3-19(10-17)31(34)35/h1-5,10-11,15-16,33H,6-9,12-14H2
InChIKey
GCWMOXMTOZTSIZ-UHFFFAOYSA-N
Compound name
2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-1-(3-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.1827 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.18998 210.1
[M+Na]+ 509.17192 212.2
[M-H]- 485.17542 212.3
[M+NH4]+ 504.21652 209.3
[M+K]+ 525.14586 201.4
[M+H-H2O]+ 469.17996 199.5
[M+HCOO]- 531.18090 218.6
[M+CH3COO]- 545.19655 228.5
[M+Na-2H]- 507.15737 212.0
[M]+ 486.18215 202.6
[M]- 486.18325 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

literature stripe

Patent stripe

No patent data available for this compound.