CID 17909908

27678-07-5

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

CCC(C1=CN=CC=C1)C(=O)O

InChI

InChI=1S/C9H11NO2/c1-2-8(9(11)12)7-4-3-5-10-6-7/h3-6,8H,2H2,1H3,(H,11,12)

InChIKey

OYWLHXWHKLWRLW-UHFFFAOYSA-N

Compound name

2-pyridin-3-ylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 170
Patents: 165.07898 Da
Monoisotopic Mass: 1.2
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]+	166.08626	134.5
[M+Na]+	188.06820	141.2
[M-H]-	164.07170	135.3
[M+NH4]+	183.11280	152.8
[M+K]+	204.04214	139.7
[M+H-H2O]+	148.07624	128.2
[M+HCOO]-	210.07718	155.0
[M+CH3COO]-	224.09283	176.2
[M+Na-2H]-	186.05365	139.9
[M]+	165.07843	134.0
[M]-	165.07953	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe