CID 2795552

3-(piperidin-1-yl)benzoic acid

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

C1CCN(CC1)C2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C12H15NO2/c14-12(15)10-5-4-6-11(9-10)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,14,15)

InChIKey

FLQRORYAJSTYLT-UHFFFAOYSA-N

Compound name

3-piperidin-1-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 115
Patents: 205.11028 Da
Monoisotopic Mass: 2.5
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]+	206.117556	145.6
[M+Na]+	228.099498	150.4
[M-H]-	204.103004	148.8
[M+NH4]+	223.144103	161.9
[M+K]+	244.073438	147.5
[M+H-H2O]+	188.107540	138.0
[M+HCOO]-	250.108481	163.1
[M+CH3COO]-	264.124131	182.3
[M+Na-2H]-	226.084946	149.4
[M]+	205.10973142	140.2
[M]-	205.11082858	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe