CID 19756142

3-propoxypicolinic acid

Structural Information

Molecular Formula

C₉H₁₁NO₃

SMILES

CCCOC1=C(N=CC=C1)C(=O)O

InChI

InChI=1S/C9H11NO3/c1-2-6-13-7-4-3-5-10-8(7)9(11)12/h3-5H,2,6H2,1H3,(H,11,12)

InChIKey

XJFABQUUYAJFFJ-UHFFFAOYSA-N

Compound name

3-propoxypyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 76
Patents: 181.0739 Da
Monoisotopic Mass: 1.6
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]+	182.08118	136.8
[M+Na]+	204.06312	144.7
[M-H]-	180.06662	137.9
[M+NH4]+	199.10772	154.8
[M+K]+	220.03706	143.2
[M+H-H2O]+	164.07116	130.4
[M+HCOO]-	226.07210	158.5
[M+CH3COO]-	240.08775	178.5
[M+Na-2H]-	202.04857	142.7
[M]+	181.07335	138.8
[M]-	181.07445	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe