CID 62232198

4-(3-aminopiperidin-1-yl)benzoic acid dihydrochloride

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₂

SMILES

C1CC(CN(C1)C2=CC=C(C=C2)C(=O)O)N

InChI

InChI=1S/C12H16N2O2/c13-10-2-1-7-14(8-10)11-5-3-9(4-6-11)12(15)16/h3-6,10H,1-2,7-8,13H2,(H,15,16)

InChIKey

SSOUTMUMAUDYCZ-UHFFFAOYSA-N

Compound name

4-(3-aminopiperidin-1-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 220.12119 Da
Monoisotopic Mass: -1.1
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]+	221.128466	149.8
[M+Na]+	243.110408	154.7
[M-H]-	219.113914	152.8
[M+NH4]+	238.155013	165.2
[M+K]+	259.084348	151.5
[M+H-H2O]+	203.118450	142.1
[M+HCOO]-	265.119391	167.8
[M+CH3COO]-	279.135041	187.9
[M+Na-2H]-	241.095856	152.3
[M]+	220.12064142	143.2
[M]-	220.12173858	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.