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 195.4
[M+Na]+ 427.16619 198.7
[M-H]- 403.16969 199.6
[M+NH4]+ 422.21079 202.3
[M+K]+ 443.14013 193.4
[M+H-H2O]+ 387.17423 185.3
[M+HCOO]- 449.17517 204.0
[M+CH3COO]- 463.19082 216.8
[M+Na-2H]- 425.15164 195.4
[M]+ 404.17642 195.2
[M]- 404.17752 195.2
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.