CID 409199

3-[(piperidin-1-yl)methyl]benzoic acid hydrochloride

Structural Information

Molecular Formula

C₁₃H₁₇NO₂

SMILES

C1CCN(CC1)CC2=CC(=CC=C2)C(=O)O

InChI

InChI=1S/C13H17NO2/c15-13(16)12-6-4-5-11(9-12)10-14-7-2-1-3-8-14/h4-6,9H,1-3,7-8,10H2,(H,15,16)

InChIKey

UIXWGRXBYZGOQK-UHFFFAOYSA-N

Compound name

3-(piperidin-1-ylmethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 43
Patents: 219.12593 Da
Monoisotopic Mass: -0.8
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]+	220.133206	150.2
[M+Na]+	242.115148	154.5
[M-H]-	218.118654	153.1
[M+NH4]+	237.159753	165.9
[M+K]+	258.089088	151.4
[M+H-H2O]+	202.123190	142.3
[M+HCOO]-	264.124131	167.3
[M+CH3COO]-	278.139781	185.3
[M+Na-2H]-	240.100596	153.4
[M]+	219.12538142	145.1
[M]-	219.12647858	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe