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 191.5
[M+Na]+ 411.17129 194.1
[M-H]- 387.17479 195.4
[M+NH4]+ 406.21589 199.0
[M+K]+ 427.14523 188.7
[M+H-H2O]+ 371.17933 181.1
[M+HCOO]- 433.18027 200.2
[M+CH3COO]- 447.19592 215.7
[M+Na-2H]- 409.15674 189.3
[M]+ 388.18152 190.5
[M]- 388.18262 190.5
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.