CID 5511

Tolperisone

Structural Information

Molecular Formula
C16H23NO
SMILES
CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2
InChI
InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3
InChIKey
FSKFPVLPFLJRQB-UHFFFAOYSA-N
Compound name
2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

204
References

3578
Patents

245.17796 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.18524 160.0
[M+Na]+ 268.16718 163.2
[M-H]- 244.17068 163.9
[M+NH4]+ 263.21178 175.4
[M+K]+ 284.14112 160.3
[M+H-H2O]+ 228.17522 151.6
[M+HCOO]- 290.17616 176.4
[M+CH3COO]- 304.19181 195.7
[M+Na-2H]- 266.15263 160.9
[M]+ 245.17741 155.8
[M]- 245.17851 155.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe