CID 438

15569-97-8

Structural Information

Molecular Formula

C₉H₁₁NO₃

SMILES

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

InChI

InChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13)

InChIKey

STZOZPPVGWNSMC-UHFFFAOYSA-N

Compound name

4-hydroxy-4-pyridin-3-ylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 10
References: 45
Patents: 181.0739 Da
Monoisotopic Mass: -0.1
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]+	182.08118	138.2
[M+Na]+	204.06312	144.4
[M-H]-	180.06662	137.6
[M+NH4]+	199.10772	155.0
[M+K]+	220.03706	142.5
[M+H-H2O]+	164.07116	131.8
[M+HCOO]-	226.07210	157.3
[M+CH3COO]-	240.08775	175.7
[M+Na-2H]-	202.04857	143.0
[M]+	181.07335	137.2
[M]-	181.07445	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe