CID 115495

1-(4-(alpha-(p-chlorophenyl)benzyloxy)butyl)-4-(2-methylbenzyl)piperazine dihydrochloride

Structural Information

Molecular Formula
C29H35ClN2O
SMILES
CC1=CC=CC=C1CN2CCN(CC2)CCCCOC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C29H35ClN2O/c1-24-9-5-6-12-27(24)23-32-20-18-31(19-21-32)17-7-8-22-33-29(25-10-3-2-4-11-25)26-13-15-28(30)16-14-26/h2-6,9-16,29H,7-8,17-23H2,1H3
InChIKey
FECHTIVYEHHYFK-UHFFFAOYSA-N
Compound name
1-[4-[(4-chlorophenyl)-phenylmethoxy]butyl]-4-[(2-methylphenyl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.2438 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.25108 217.6
[M+Na]+ 485.23302 219.8
[M-H]- 461.23652 224.5
[M+NH4]+ 480.27762 222.5
[M+K]+ 501.20696 211.0
[M+H-H2O]+ 445.24106 203.7
[M+HCOO]- 507.24200 226.5
[M+CH3COO]- 521.25765 222.8
[M+Na-2H]- 483.21847 215.3
[M]+ 462.24325 216.8
[M]- 462.24435 216.8
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.