CID 33726737

2241141-50-2

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CC1=CC(=CC(=N1)C)CCC(=O)O

InChI

InChI=1S/C10H13NO2/c1-7-5-9(3-4-10(12)13)6-8(2)11-7/h5-6H,3-4H2,1-2H3,(H,12,13)

InChIKey

HONKTFXLHSFHDP-UHFFFAOYSA-N

Compound name

3-(2,6-dimethyl-4-pyridinyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 179.09464 Da
Monoisotopic Mass: 1.4
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]+	180.101916	137.8
[M+Na]+	202.083858	146.3
[M-H]-	178.087364	139.2
[M+NH4]+	197.128463	156.4
[M+K]+	218.057798	144.1
[M+H-H2O]+	162.091900	131.8
[M+HCOO]-	224.092841	159.0
[M+CH3COO]-	238.108491	180.6
[M+Na-2H]-	200.069306	142.5
[M]+	179.09409142	139.1
[M]-	179.09518858	139.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.