CID 44863

4'-(2-hydroxy-3-(4-phenylpiperazinyl)propoxy)butyrophenone

Structural Information

Molecular Formula

C₂₃H₃₀N₂O₃

SMILES

CCCC(=O)C1=CC=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)O

InChI

InChI=1S/C23H30N2O3/c1-2-6-23(27)19-9-11-22(12-10-19)28-18-21(26)17-24-13-15-25(16-14-24)20-7-4-3-5-8-20/h3-5,7-12,21,26H,2,6,13-18H2,1H3

InChIKey

IUNBSQBAZSNEOK-UHFFFAOYSA-N

Compound name

1-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 382.22565 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	383.232926	195.2
[M+Na]+	405.214868	196.5
[M-H]-	381.218374	198.7
[M+NH4]+	400.259473	202.0
[M+K]+	421.188808	191.6
[M+H-H2O]+	365.222910	183.5
[M+HCOO]-	427.223851	207.9
[M+CH3COO]-	441.239501	218.0
[M+Na-2H]-	403.200316	193.8
[M]+	382.22510142	192.4
[M]-	382.22619858	192.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.