CID 13543671

86776-92-3

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

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

InChI

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

InChIKey

XXHBAJHDIJJBLF-UHFFFAOYSA-N

Compound name

6-tert-butyl-2-oxo-1H-pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 8
Patents: 195.08954 Da
Monoisotopic Mass: 2.2
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	140.8
[M+Na]+	218.078758	149.5
[M-H]-	194.082264	141.1
[M+NH4]+	213.123363	158.0
[M+K]+	234.052698	146.8
[M+H-H2O]+	178.086800	135.5
[M+HCOO]-	240.087741	159.2
[M+CH3COO]-	254.103391	179.1
[M+Na-2H]-	216.064206	145.7
[M]+	195.08899142	140.3
[M]-	195.09008858	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe