CID 48968

Benzoic acid, 3-(4-pentylpiperidino)propyl ester, hydrochloride

Structural Information

Molecular Formula
C20H31NO2
SMILES
CCCCCC1CCN(CC1)CCCOC(=O)C2=CC=CC=C2
InChI
InChI=1S/C20H31NO2/c1-2-3-5-9-18-12-15-21(16-13-18)14-8-17-23-20(22)19-10-6-4-7-11-19/h4,6-7,10-11,18H,2-3,5,8-9,12-17H2,1H3
InChIKey
JBBKMQYCUSTSQI-UHFFFAOYSA-N
Compound name
3-(4-pentylpiperidin-1-yl)propyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.23547 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.24275 181.9
[M+Na]+ 340.22469 192.8
[M+NH4]+ 335.26929 189.0
[M+K]+ 356.19863 184.3
[M-H]- 316.22819 185.0
[M+Na-2H]- 338.21014 187.3
[M]+ 317.23492 184.2
[M]- 317.23602 184.2
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.