CID 20815720

5-tert-butylnicotinic acid

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CC(C)(C)C1=CN=CC(=C1)C(=O)O

InChI

InChI=1S/C10H13NO2/c1-10(2,3)8-4-7(9(12)13)5-11-6-8/h4-6H,1-3H3,(H,12,13)

InChIKey

LFFKLILKZSVRJV-UHFFFAOYSA-N

Compound name

5-tert-butylpyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 179.09464 Da
Monoisotopic Mass: 2.1
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]+	180.10192	139.1
[M+Na]+	202.08386	151.0
[M+NH4]+	197.12846	146.3
[M+K]+	218.05780	146.4
[M-H]-	178.08736	139.1
[M+Na-2H]-	200.06931	144.9
[M]+	179.09409	140.7
[M]-	179.09519	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe