CID 61659036

1250380-97-2

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

CCC(C)C1=CC=C(C(=O)N1)C(=O)O

InChI

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

InChIKey

BCEBXQROIIQCON-UHFFFAOYSA-N

Compound name

6-butan-2-yl-2-oxo-1H-pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 195.08954 Da
Monoisotopic Mass: 2.0
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	140.6
[M+Na]+	218.078758	148.6
[M-H]-	194.082264	140.7
[M+NH4]+	213.123363	157.6
[M+K]+	234.052698	145.9
[M+H-H2O]+	178.086800	134.7
[M+HCOO]-	240.087741	159.6
[M+CH3COO]-	254.103391	180.4
[M+Na-2H]-	216.064206	143.5
[M]+	195.08899142	140.1
[M]-	195.09008858	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.