CID 3042063

Propiophenone, 3'-hydroxy-3-piperidino-, benzoate (ester), hydrochloride

Structural Information

Molecular Formula
C21H23NO3
SMILES
C1CCN(CC1)CCC(=O)C2=CC(=CC=C2)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H23NO3/c23-20(12-15-22-13-5-2-6-14-22)18-10-7-11-19(16-18)25-21(24)17-8-3-1-4-9-17/h1,3-4,7-11,16H,2,5-6,12-15H2
InChIKey
IBGPPDYVZYHKLD-UHFFFAOYSA-N
Compound name
[3-(3-piperidin-1-ylpropanoyl)phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.1678 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.175076 181.5
[M+Na]+ 360.157018 183.8
[M-H]- 336.160524 187.9
[M+NH4]+ 355.201623 192.1
[M+K]+ 376.130958 179.6
[M+H-H2O]+ 320.165060 170.8
[M+HCOO]- 382.166001 198.0
[M+CH3COO]- 396.181651 209.3
[M+Na-2H]- 358.142466 182.2
[M]+ 337.16725142 178.2
[M]- 337.16834858 178.2
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.