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]+ 425.24348 205.2
[M+Na]+ 447.22542 207.9
[M-H]- 423.22892 210.7
[M+NH4]+ 442.27002 211.5
[M+K]+ 463.19936 204.2
[M+H-H2O]+ 407.23346 193.5
[M+HCOO]- 469.23440 218.1
[M+CH3COO]- 483.25005 230.3
[M+Na-2H]- 445.21087 200.9
[M]+ 424.23565 205.9
[M]- 424.23675 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.