CID 49088

Benzoic acid, 3-(2-(1-ethylpropyl)piperidino)propyl ester, hydrochloride

Structural Information

Molecular Formula
C20H31NO2
SMILES
CCC(CC)C1CCCCN1CCCOC(=O)C2=CC=CC=C2
InChI
InChI=1S/C20H31NO2/c1-3-17(4-2)19-13-8-9-14-21(19)15-10-16-23-20(22)18-11-6-5-7-12-18/h5-7,11-12,17,19H,3-4,8-10,13-16H2,1-2H3
InChIKey
BYXPNMZDHMUUQO-UHFFFAOYSA-N
Compound name
3-(2-pentan-3-ylpiperidin-1-yl)propyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.23547 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.24275 181.4
[M+Na]+ 340.22469 191.9
[M+NH4]+ 335.26929 188.4
[M+K]+ 356.19863 184.4
[M-H]- 316.22819 184.3
[M+Na-2H]- 338.21014 186.5
[M]+ 317.23492 183.5
[M]- 317.23602 183.5
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.