CID 13150

3,3-dimethyl-2-oxobutyric acid

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

CC(C)(C)C(=O)C(=O)O

InChI

InChI=1S/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)

InChIKey

IAWVHZJZHDSEOC-UHFFFAOYSA-N

Compound name

3,3-dimethyl-2-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 4
References: 817
Patents: 130.06299 Da
Monoisotopic Mass: 1.1
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]+	131.07027	124.7
[M+Na]+	153.05221	132.2
[M-H]-	129.05571	124.1
[M+NH4]+	148.09681	146.2
[M+K]+	169.02615	132.6
[M+H-H2O]+	113.06025	121.3
[M+HCOO]-	175.06119	144.7
[M+CH3COO]-	189.07684	169.9
[M+Na-2H]-	151.03766	129.7
[M]+	130.06244	125.2
[M]-	130.06354	125.2

Literature stripe

literature stripe

Patent stripe

patents stripe