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: 1
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]+	135.028806	122.6
[M+Na]+	157.010748	129.8
[M-H]-	133.014254	119.3
[M+NH4]+	152.055353	142.1
[M+K]+	172.984688	129.8
[M+H-H2O]+	117.018790	119.3
[M+HCOO]-	179.019731	140.6
[M+CH3COO]-	193.035381	163.7
[M+Na-2H]-	154.996196	127.6
[M]+	134.02098142	121.5
[M]-	134.02207858	121.5

Literature stripe

literature stripe

Patent stripe

patents stripe