CID 28791591

(3s)-3-(pyridin-3-yl)butanoic acid

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

C[C@@H](CC(=O)O)C1=CN=CC=C1

InChI

InChI=1S/C9H11NO2/c1-7(5-9(11)12)8-3-2-4-10-6-8/h2-4,6-7H,5H2,1H3,(H,11,12)/t7-/m0/s1

InChIKey

SHXGPDZSJHUZIH-ZETCQYMHSA-N

Compound name

(3S)-3-pyridin-3-ylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 165.07898 Da
Monoisotopic Mass: 0.9
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]+	166.086256	134.5
[M+Na]+	188.068198	141.2
[M-H]-	164.071704	135.3
[M+NH4]+	183.112803	152.8
[M+K]+	204.042138	139.7
[M+H-H2O]+	148.076240	128.2
[M+HCOO]-	210.077181	155.0
[M+CH3COO]-	224.092831	176.2
[M+Na-2H]-	186.053646	139.9
[M]+	165.07843142	134.0
[M]-	165.07952858	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe