CID 16074084

1-piperazineethanol, a-(2,4-difluorophenyl)-4-[2-(4-fluorophenyl)ethyl]-a-(1h-1,2,4-triazol-1-ylmethyl)-

Structural Information

Molecular Formula
C23H26F3N5O
SMILES
C1CN(CCN1CCC2=CC=C(C=C2)F)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O
InChI
InChI=1S/C23H26F3N5O/c24-19-3-1-18(2-4-19)7-8-29-9-11-30(12-10-29)14-23(32,15-31-17-27-16-28-31)21-6-5-20(25)13-22(21)26/h1-6,13,16-17,32H,7-12,14-15H2
InChIKey
HJCYXLHXCTXUFE-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

445.20895 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.21623 208.4
[M+Na]+ 468.19817 213.9
[M-H]- 444.20167 208.6
[M+NH4]+ 463.24277 210.8
[M+K]+ 484.17211 204.8
[M+H-H2O]+ 428.20621 192.3
[M+HCOO]- 490.20715 215.5
[M+CH3COO]- 504.22280 213.0
[M+Na-2H]- 466.18362 206.0
[M]+ 445.20840 201.7
[M]- 445.20950 201.7
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.