CID 23272956

62724-87-2

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

CCCCOC1=NC=C(C=C1)C(=O)O

InChI

InChI=1S/C10H13NO3/c1-2-3-6-14-9-5-4-8(7-11-9)10(12)13/h4-5,7H,2-3,6H2,1H3,(H,12,13)

InChIKey

KYZLWBKEIIMVQV-UHFFFAOYSA-N

Compound name

6-butoxypyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 195.08954 Da
Monoisotopic Mass: 1.9
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]+	196.096816	141.5
[M+Na]+	218.078758	148.9
[M-H]-	194.082264	142.4
[M+NH4]+	213.123363	158.9
[M+K]+	234.052698	147.1
[M+H-H2O]+	178.086800	134.8
[M+HCOO]-	240.087741	162.8
[M+CH3COO]-	254.103391	181.5
[M+Na-2H]-	216.064206	146.8
[M]+	195.08899142	143.8
[M]-	195.09008858	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe