CID 121335

Tolperisone metabolite

Structural Information

Molecular Formula

C₁₆H₂₅NO

SMILES

CC1=CC=C(C=C1)C(C(C)CN2CCCCC2)O

InChI

InChI=1S/C16H25NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14,16,18H,3-5,10-12H2,1-2H3

InChIKey

IDYRXAZRNVDYCR-UHFFFAOYSA-N

Compound name

2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1
Patents: 247.19362 Da
Monoisotopic Mass: 3.1
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]+	248.20090	161.8
[M+Na]+	270.18284	164.3
[M-H]-	246.18634	164.2
[M+NH4]+	265.22744	176.4
[M+K]+	286.15678	161.0
[M+H-H2O]+	230.19088	153.6
[M+HCOO]-	292.19182	176.5
[M+CH3COO]-	306.20747	194.0
[M+Na-2H]-	268.16829	162.1
[M]+	247.19307	156.4
[M]-	247.19417	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe