CID 16074094

1-[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

Structural Information

Molecular Formula
C23H26ClF2N5O
SMILES
C1CN(CCN1CCC2=CC=CC=C2Cl)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O
InChI
InChI=1S/C23H26ClF2N5O/c24-21-4-2-1-3-18(21)7-8-29-9-11-30(12-10-29)14-23(32,15-31-17-27-16-28-31)20-6-5-19(25)13-22(20)26/h1-6,13,16-17,32H,7-12,14-15H2
InChIKey
IZERZOYEZHOSEM-UHFFFAOYSA-N
Compound name
1-[4-[2-(2-chlorophenyl)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

461.17938 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.18666 210.7
[M+Na]+ 484.16860 216.6
[M-H]- 460.17210 211.8
[M+NH4]+ 479.21320 213.3
[M+K]+ 500.14254 206.9
[M+H-H2O]+ 444.17664 195.0
[M+HCOO]- 506.17758 214.0
[M+CH3COO]- 520.19323 215.3
[M+Na-2H]- 482.15405 208.3
[M]+ 461.17883 207.1
[M]- 461.17993 207.1
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.