CID 46169

Acetophenone, 2'-((2-hydroxy-3-(4-(4-o-xylyl)piperazinyl))propoxy)-, dihydrochloride, acetate

Structural Information

Molecular Formula
C25H32N2O4
SMILES
CC1=CC(=C(C=C1)N2CCN(CC2)CC(COC3=CC=CC=C3C(=O)C)OC(=O)C)C
InChI
InChI=1S/C25H32N2O4/c1-18-9-10-24(19(2)15-18)27-13-11-26(12-14-27)16-22(31-21(4)29)17-30-25-8-6-5-7-23(25)20(3)28/h5-10,15,22H,11-14,16-17H2,1-4H3
InChIKey
CDLVEZTVJQLRTE-UHFFFAOYSA-N
Compound name
[1-(2-acetylphenoxy)-3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.2362 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.243476 205.2
[M+Na]+ 447.225418 207.9
[M-H]- 423.228924 210.7
[M+NH4]+ 442.270023 211.5
[M+K]+ 463.199358 204.2
[M+H-H2O]+ 407.233460 193.5
[M+HCOO]- 469.234401 218.1
[M+CH3COO]- 483.250051 230.3
[M+Na-2H]- 445.210866 200.9
[M]+ 424.23565142 205.9
[M]- 424.23674858 205.9
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.