CID 91018

1-(4-(alpha-(p-chlorophenyl)benzyloxy)butyl)-4-phenethylpiperazine dihydrochloride

Structural Information

Molecular Formula
C29H35ClN2O
SMILES
C1CN(CCN1CCCCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)CCC4=CC=CC=C4
InChI
InChI=1S/C29H35ClN2O/c30-28-15-13-27(14-16-28)29(26-11-5-2-6-12-26)33-24-8-7-18-31-20-22-32(23-21-31)19-17-25-9-3-1-4-10-25/h1-6,9-16,29H,7-8,17-24H2
InChIKey
SYKSOPBAKGLGQL-UHFFFAOYSA-N
Compound name
1-[4-[(4-chlorophenyl)-phenylmethoxy]butyl]-4-(2-phenylethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.2438 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.25108 216.9
[M+Na]+ 485.23302 218.1
[M-H]- 461.23652 223.3
[M+NH4]+ 480.27762 221.5
[M+K]+ 501.20696 209.3
[M+H-H2O]+ 445.24106 202.7
[M+HCOO]- 507.24200 225.7
[M+CH3COO]- 521.25765 221.7
[M+Na-2H]- 483.21847 215.3
[M]+ 462.24325 215.6
[M]- 462.24435 215.6
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.