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]+ 429.238376 205.1
[M+Na]+ 451.220318 207.4
[M-H]- 427.223824 209.3
[M+NH4]+ 446.264923 210.4
[M+K]+ 467.194258 203.9
[M+H-H2O]+ 411.228360 193.3
[M+HCOO]- 473.229301 217.7
[M+CH3COO]- 487.244951 227.7
[M+Na-2H]- 449.205766 202.1
[M]+ 428.23055142 206.3
[M]- 428.23164858 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.