CID 114

3-pyridinebutanoic acid

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

C1=CC(=CN=C1)CCCC(=O)O

InChI

InChI=1S/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,12)

InChIKey

MFYZACBRKCFXDV-UHFFFAOYSA-N

Compound name

4-pyridin-3-ylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 131
Patents: 165.07898 Da
Monoisotopic Mass: 0.6
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	134.4
[M+Na]+	188.068198	141.4
[M-H]-	164.071704	135.1
[M+NH4]+	183.112803	152.8
[M+K]+	204.042138	139.3
[M+H-H2O]+	148.076240	127.9
[M+HCOO]-	210.077181	155.8
[M+CH3COO]-	224.092831	175.3
[M+Na-2H]-	186.053646	141.0
[M]+	165.07843142	134.5
[M]-	165.07952858	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe