CID 85861296

Tolperisone impurity 12

Structural Information

Molecular Formula

C₁₆H₂₃NO₃

SMILES

CC(CN1CCCCC1)C(C2=CC=C(C=C2)C(=O)O)O

InChI

InChI=1S/C16H23NO3/c1-12(11-17-9-3-2-4-10-17)15(18)13-5-7-14(8-6-13)16(19)20/h5-8,12,15,18H,2-4,9-11H2,1H3,(H,19,20)

InChIKey

GQXHANPQZCYING-UHFFFAOYSA-N

Compound name

4-(1-hydroxy-2-methyl-3-piperidin-1-ylpropyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 277.1678 Da
Monoisotopic Mass: 0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	278.175076	166.7
[M+Na]+	300.157018	168.6
[M-H]-	276.160524	167.8
[M+NH4]+	295.201623	179.1
[M+K]+	316.130958	165.7
[M+H-H2O]+	260.165060	158.8
[M+HCOO]-	322.166001	179.6
[M+CH3COO]-	336.181651	195.8
[M+Na-2H]-	298.142466	165.6
[M]+	277.16725142	161.1
[M]-	277.16834858	161.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.