CID 13226792

Ethyl 3-hydroxy-3-methyl-2-oxobutanoate

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

CCOC(=O)C(=O)C(C)(C)O

InChI

InChI=1S/C7H12O4/c1-4-11-6(9)5(8)7(2,3)10/h10H,4H2,1-3H3

InChIKey

NRYDVQMXTUOSIA-UHFFFAOYSA-N

Compound name

ethyl 3-hydroxy-3-methyl-2-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 160.07356 Da
Monoisotopic Mass: 0.3
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]+	161.080836	132.3
[M+Na]+	183.062778	139.3
[M-H]-	159.066284	131.5
[M+NH4]+	178.107383	152.5
[M+K]+	199.036718	139.9
[M+H-H2O]+	143.070820	128.4
[M+HCOO]-	205.071761	152.2
[M+CH3COO]-	219.087411	175.0
[M+Na-2H]-	181.048226	136.8
[M]+	160.07301142	134.7
[M]-	160.07410858	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe