CID 68990

Sodium isomalate

Structural Information

Molecular Formula

C₄H₆O₅

SMILES

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

InChI

InChI=1S/C4H6O5/c1-2(5)4(8,9)3(6)7/h8-9H,1H3,(H,6,7)

InChIKey

HVDFUVLFCQSGAK-UHFFFAOYSA-N

Compound name

2,2-dihydroxy-3-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 134.02153 Da
Monoisotopic Mass: -1.7
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]+	135.02881	123.9
[M+Na]+	157.01075	130.9
[M+NH4]+	152.05535	128.6
[M+K]+	172.98469	130.8
[M-H]-	133.01425	118.8
[M+Na-2H]-	154.99620	124.3
[M]+	134.02098	122.9
[M]-	134.02208	122.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.