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]+ 318.242746 181.7
[M+Na]+ 340.224688 183.1
[M-H]- 316.228194 184.7
[M+NH4]+ 335.269293 194.0
[M+K]+ 356.198628 179.8
[M+H-H2O]+ 300.232730 172.3
[M+HCOO]- 362.233671 196.9
[M+CH3COO]- 376.249321 209.0
[M+Na-2H]- 338.210136 180.4
[M]+ 317.23492142 180.2
[M]- 317.23601858 180.2
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.