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

Adduct m/z Predicted CCS (Ų)
[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
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

patents stripe