CID 16074095

1-piperazineethanol, a-(2,4-difluorophenyl)-4-[2-(3-iodophenyl)ethyl]-a-(1h-1,2,4-triazol-1-ylmethyl)-

Structural Information

Molecular Formula
C23H26F2IN5O
SMILES
C1CN(CCN1CCC2=CC(=CC=C2)I)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O
InChI
InChI=1S/C23H26F2IN5O/c24-19-4-5-21(22(25)13-19)23(32,15-31-17-27-16-28-31)14-30-10-8-29(9-11-30)7-6-18-2-1-3-20(26)12-18/h1-5,12-13,16-17,32H,6-11,14-15H2
InChIKey
GPGZKEOLNIFDOC-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1-[4-[2-(3-iodophenyl)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

553.115 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.12228 206.7
[M+Na]+ 576.10422 205.0
[M-H]- 552.10772 200.9
[M+NH4]+ 571.14882 205.1
[M+K]+ 592.07816 202.3
[M+H-H2O]+ 536.11226 188.5
[M+HCOO]- 598.11320 210.5
[M+CH3COO]- 612.12885 207.8
[M+Na-2H]- 574.08967 194.7
[M]+ 553.11445 198.8
[M]- 553.11555 198.8
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.