CID 113877

3-(4-(3,4-dimethoxyphenyl)piperazinyl)-1-(4-propionylphenoxy)propan-2-ol dihydrochloride

Structural Information

Molecular Formula
C24H32N2O5
SMILES
CCC(=O)C1=CC=C(C=C1)OCC(CN2CCN(CC2)C3=CC(=C(C=C3)OC)OC)O
InChI
InChI=1S/C24H32N2O5/c1-4-22(28)18-5-8-21(9-6-18)31-17-20(27)16-25-11-13-26(14-12-25)19-7-10-23(29-2)24(15-19)30-3/h5-10,15,20,27H,4,11-14,16-17H2,1-3H3
InChIKey
KYJKIXAWABNTEQ-UHFFFAOYSA-N
Compound name
1-[4-[3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.2311 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.23838 205.1
[M+Na]+ 451.22032 207.4
[M-H]- 427.22382 209.3
[M+NH4]+ 446.26492 210.4
[M+K]+ 467.19426 203.9
[M+H-H2O]+ 411.22836 193.3
[M+HCOO]- 473.22930 217.7
[M+CH3COO]- 487.24495 227.7
[M+Na-2H]- 449.20577 202.1
[M]+ 428.23055 206.3
[M]- 428.23165 206.3
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.