CID 113849

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

Structural Information

Molecular Formula
C21H28N2O3S
SMILES
CCS(=O)C1=CC=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)O
InChI
InChI=1S/C21H28N2O3S/c1-2-27(25)21-10-8-20(9-11-21)26-17-19(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
KQCVBOQOJFKQIQ-UHFFFAOYSA-N
Compound name
1-(4-ethylsulfinylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.18207 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.18935 190.5
[M+Na]+ 411.17129 202.3
[M+NH4]+ 406.21589 197.0
[M+K]+ 427.14523 193.6
[M-H]- 387.17479 194.6
[M+Na-2H]- 409.15674 197.5
[M]+ 388.18152 193.7
[M]- 388.18262 193.7
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.