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: 481
Patents: 219.12593 Da
Monoisotopic Mass: -2.4
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]+	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

Literature stripe

literature stripe

Patent stripe

patents stripe