CID 132343843

2138164-56-2

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

C1CC2(CC1C2C(=O)O)C3=CC=NC=C3

InChI

InChI=1S/C12H13NO2/c14-11(15)10-8-1-4-12(10,7-8)9-2-5-13-6-3-9/h2-3,5-6,8,10H,1,4,7H2,(H,14,15)

InChIKey

YJGOEWGSUQCYMG-UHFFFAOYSA-N

Compound name

1-pyridin-4-ylbicyclo[2.1.1]hexane-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.09464 Da
Monoisotopic Mass: 1.9
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]+	204.101916	149.1
[M+Na]+	226.083858	155.3
[M-H]-	202.087364	151.2
[M+NH4]+	221.128463	168.7
[M+K]+	242.057798	155.1
[M+H-H2O]+	186.091900	140.7
[M+HCOO]-	248.092841	165.0
[M+CH3COO]-	262.108491	160.8
[M+Na-2H]-	224.069306	155.0
[M]+	203.09409142	160.7
[M]-	203.09518858	160.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.