CID 23422947

Potassium 4-hydroxy-4-methylpentanoate

Structural Information

Molecular Formula

C₆H₁₂O₃

SMILES

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

InChI

InChI=1S/C6H12O3/c1-6(2,9)4-3-5(7)8/h9H,3-4H2,1-2H3,(H,7,8)

InChIKey

PQJUMPXLDAZULJ-UHFFFAOYSA-N

Compound name

4-hydroxy-4-methylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 178
Patents: 132.07864 Da
Monoisotopic Mass: 0.0
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]+	133.08592	127.4
[M+Na]+	155.06786	135.9
[M+NH4]+	150.11246	133.8
[M+K]+	171.04180	133.1
[M-H]-	131.07136	124.4
[M+Na-2H]-	153.05331	129.4
[M]+	132.07809	127.4
[M]-	132.07919	127.4

Literature stripe

literature stripe

Patent stripe

patents stripe