CID 86863

Ritalinic acid

Structural Information

Molecular Formula
C13H17NO2
SMILES
C1CCNC(C1)C(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
InChIKey
INGSNVSERUZOAK-UHFFFAOYSA-N
Compound name
2-phenyl-2-piperidin-2-ylacetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

61
References

518
Patents

219.12593 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.13321 150.8
[M+Na]+ 242.11515 153.4
[M-H]- 218.11865 152.0
[M+NH4]+ 237.15975 165.4
[M+K]+ 258.08909 149.9
[M+H-H2O]+ 202.12319 143.2
[M+HCOO]- 264.12413 165.4
[M+CH3COO]- 278.13978 182.6
[M+Na-2H]- 240.10060 153.1
[M]+ 219.12538 142.9
[M]- 219.12648 142.9
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.