CID 22

2-acetolactate

Structural Information

Molecular Formula

C₅H₈O₄

SMILES

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

InChI

InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)

InChIKey

NMDWGEGFJUBKLB-UHFFFAOYSA-N

Compound name

2-hydroxy-2-methyl-3-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 72
References: 2786
Patents: 132.04225 Da
Monoisotopic Mass: -0.7
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]+	133.04953	125.1
[M+Na]+	155.03147	133.0
[M+NH4]+	150.07607	130.7
[M+K]+	171.00541	131.8
[M-H]-	131.03497	121.1
[M+Na-2H]-	153.01692	126.4
[M]+	132.04170	124.6
[M]-	132.04280	124.6

Literature stripe

literature stripe

Patent stripe

patents stripe