CID 3025118

3-(2-(4-phenylbutyl)piperidino)propyl benzoate hydrochloride

Structural Information

Molecular Formula
C25H33NO2
SMILES
C1CCN(C(C1)CCCCC2=CC=CC=C2)CCCOC(=O)C3=CC=CC=C3
InChI
InChI=1S/C25H33NO2/c27-25(23-15-5-2-6-16-23)28-21-11-20-26-19-10-9-18-24(26)17-8-7-14-22-12-3-1-4-13-22/h1-6,12-13,15-16,24H,7-11,14,17-21H2
InChIKey
VITOAEXGSKOKMX-UHFFFAOYSA-N
Compound name
3-[2-(4-phenylbutyl)piperidin-1-yl]propyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.25113 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.258406 197.4
[M+Na]+ 402.240348 198.0
[M-H]- 378.243854 202.8
[M+NH4]+ 397.284953 206.4
[M+K]+ 418.214288 192.3
[M+H-H2O]+ 362.248390 185.7
[M+HCOO]- 424.249331 213.1
[M+CH3COO]- 438.264981 218.8
[M+Na-2H]- 400.225796 196.9
[M]+ 379.25058142 195.2
[M]- 379.25167858 195.2
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.