CID 4158

Methylphenidate

Structural Information

Molecular Formula
C14H19NO2
SMILES
COC(=O)C(C1CCCCN1)C2=CC=CC=C2
InChI
InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3
InChIKey
DUGOZIWVEXMGBE-UHFFFAOYSA-N
Compound name
methyl 2-phenyl-2-piperidin-2-ylacetate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

9331
References

49165
Patents

233.14159 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.14887 155.2
[M+Na]+ 256.13081 157.9
[M-H]- 232.13431 157.6
[M+NH4]+ 251.17541 170.0
[M+K]+ 272.10475 155.1
[M+H-H2O]+ 216.13885 147.1
[M+HCOO]- 278.13979 171.0
[M+CH3COO]- 292.15544 187.4
[M+Na-2H]- 254.11626 157.4
[M]+ 233.14104 149.4
[M]- 233.14214 149.4
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

No patent data available for this compound.