CID 23628471

952582-99-9

Structural Information

Molecular Formula

C₆H₈O₅

SMILES

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

InChI

InChI=1S/C6H8O5/c1-3(2-4(7)8)5(9)6(10)11/h3H,2H2,1H3,(H,7,8)(H,10,11)

InChIKey

BJQIUPTURRAODO-UHFFFAOYSA-N

Compound name

3-methyl-2-oxopentanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 160.03717 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]+	161.04445	132.1
[M+Na]+	183.02639	139.0
[M+NH4]+	178.07099	136.5
[M+K]+	199.00033	138.3
[M-H]-	159.02989	127.4
[M+Na-2H]-	181.01184	131.9
[M]+	160.03662	131.0
[M]-	160.03772	131.0

Literature stripe

literature stripe

Patent stripe

patents stripe