CID 440890

2-methyl-3-oxosuccinate

Structural Information

Molecular Formula

C₅H₆O₅

SMILES

C[C@@H](C(=O)C(=O)O)C(=O)O

InChI

InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/t2-/m0/s1

InChIKey

CXJNNMFPXAHDPF-REOHCLBHSA-N

Compound name

(2S)-2-methyl-3-oxobutanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 88
Patents: 146.02153 Da
Monoisotopic Mass: -0.1
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]+	147.02881	127.8
[M+Na]+	169.01075	134.9
[M+NH4]+	164.05535	132.4
[M+K]+	184.98469	134.5
[M-H]-	145.01425	123.1
[M+Na-2H]-	166.99620	127.8
[M]+	146.02098	126.8
[M]-	146.02208	126.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe