CID 113747

1-(4-ethylsulfonylphenoxy)-3-(4-phenylpiperazinyl)propan-2-ol dihydrochloride

Structural Information

Molecular Formula
C21H28N2O4S
SMILES
CCS(=O)(=O)C1=CC=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)O
InChI
InChI=1S/C21H28N2O4S/c1-2-28(25,26)21-10-8-20(9-11-21)27-17-19(24)16-22-12-14-23(15-13-22)18-6-4-3-5-7-18/h3-11,19,24H,2,12-17H2,1H3
InChIKey
JICOCPQTPDWYGT-UHFFFAOYSA-N
Compound name
1-(4-ethylsulfonylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.17697 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.18425 193.9
[M+Na]+ 427.16619 205.1
[M+NH4]+ 422.21079 199.4
[M+K]+ 443.14013 197.3
[M-H]- 403.16969 196.8
[M+Na-2H]- 425.15164 200.7
[M]+ 404.17642 196.6
[M]- 404.17752 196.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.