CID 71752612

Tolperisone metabolite m3

Structural Information

Molecular Formula

C₁₆H₂₁NO₃

SMILES

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

InChI

InChI=1S/C16H21NO3/c1-12(11-17-9-3-2-4-10-17)15(18)13-5-7-14(8-6-13)16(19)20/h5-8,12H,2-4,9-11H2,1H3,(H,19,20)

InChIKey

DUFFTQXSWOMYLQ-UHFFFAOYSA-N

Compound name

4-(2-methyl-3-piperidin-1-ylpropanoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 275.15213 Da
Monoisotopic Mass: 0.2
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]+	276.159406	165.0
[M+Na]+	298.141348	167.7
[M-H]-	274.144854	167.6
[M+NH4]+	293.185953	178.1
[M+K]+	314.115288	164.9
[M+H-H2O]+	258.149390	156.8
[M+HCOO]-	320.150331	179.6
[M+CH3COO]-	334.165981	197.4
[M+Na-2H]-	296.126796	164.4
[M]+	275.15158142	160.6
[M]-	275.15267858	160.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.