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]+ 380.25841 197.4
[M+Na]+ 402.24035 198.0
[M-H]- 378.24385 202.8
[M+NH4]+ 397.28495 206.4
[M+K]+ 418.21429 192.3
[M+H-H2O]+ 362.24839 185.7
[M+HCOO]- 424.24933 213.1
[M+CH3COO]- 438.26498 218.8
[M+Na-2H]- 400.22580 196.9
[M]+ 379.25058 195.2
[M]- 379.25168 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.