CID 12586777

76594-12-2

Structural Information

Molecular Formula

C₉H₁₁NO₃

SMILES

CCCC1=CC(=CC(=O)N1)C(=O)O

InChI

InChI=1S/C9H11NO3/c1-2-3-7-4-6(9(12)13)5-8(11)10-7/h4-5H,2-3H2,1H3,(H,10,11)(H,12,13)

InChIKey

PYSVTSVFECQJQL-UHFFFAOYSA-N

Compound name

2-oxo-6-propyl-1H-pyridine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 181.0739 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]+	182.08118	137.6
[M+Na]+	204.06312	149.3
[M+NH4]+	199.10772	143.9
[M+K]+	220.03706	144.7
[M-H]-	180.06662	136.9
[M+Na-2H]-	202.04857	142.2
[M]+	181.07335	138.8
[M]-	181.07445	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe