CID 16074091

1-[4-[2-(2-chloro-5-nitro-phenyl)ethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

Structural Information

Molecular Formula
C23H25ClF2N6O3
SMILES
C1CN(CCN1CCC2=C(C=CC(=C2)[N+](=O)[O-])Cl)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O
InChI
InChI=1S/C23H25ClF2N6O3/c24-21-4-2-19(32(34)35)11-17(21)5-6-29-7-9-30(10-8-29)13-23(33,14-31-16-27-15-28-31)20-3-1-18(25)12-22(20)26/h1-4,11-12,15-16,33H,5-10,13-14H2
InChIKey
PBJDYUMBFGYZEK-UHFFFAOYSA-N
Compound name
1-[4-[2-(2-chloro-5-nitrophenyl)ethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

506.16446 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.17174 216.9
[M+Na]+ 529.15368 220.4
[M-H]- 505.15718 218.7
[M+NH4]+ 524.19828 216.6
[M+K]+ 545.12762 208.0
[M+H-H2O]+ 489.16172 205.9
[M+HCOO]- 551.16266 221.2
[M+CH3COO]- 565.17831 231.0
[M+Na-2H]- 527.13913 217.8
[M]+ 506.16391 211.9
[M]- 506.16501 211.9
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.