CID 115423

1-(4-propionylphenoxy)-3-(4-(m-trifluoromethyl)phenylpiperazinyl)propan-2-ol dihydrochloride

Structural Information

Molecular Formula
C23H27F3N2O3
SMILES
CCC(=O)C1=CC=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F)O
InChI
InChI=1S/C23H27F3N2O3/c1-2-22(30)17-6-8-21(9-7-17)31-16-20(29)15-27-10-12-28(13-11-27)19-5-3-4-18(14-19)23(24,25)26/h3-9,14,20,29H,2,10-13,15-16H2,1H3
InChIKey
RZBKZNYVDFDGCS-UHFFFAOYSA-N
Compound name
1-[4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

436.1974 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.20468 205.0
[M+Na]+ 459.18662 208.0
[M-H]- 435.19012 205.1
[M+NH4]+ 454.23122 210.0
[M+K]+ 475.16056 202.2
[M+H-H2O]+ 419.19466 191.3
[M+HCOO]- 481.19560 212.8
[M+CH3COO]- 495.21125 226.9
[M+Na-2H]- 457.17207 202.1
[M]+ 436.19685 198.9
[M]- 436.19795 198.9
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.