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]+ 338.17508 181.5
[M+Na]+ 360.15702 183.8
[M-H]- 336.16052 187.9
[M+NH4]+ 355.20162 192.1
[M+K]+ 376.13096 179.6
[M+H-H2O]+ 320.16506 170.8
[M+HCOO]- 382.16600 198.0
[M+CH3COO]- 396.18165 209.3
[M+Na-2H]- 358.14247 182.2
[M]+ 337.16725 178.2
[M]- 337.16835 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.