CID 439619

3-ethylmalic acid

Structural Information

Molecular Formula

C₆H₁₀O₅

SMILES

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

InChI

InChI=1S/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)

InChIKey

JUCRENBZZQKFGK-UHFFFAOYSA-N

Compound name

2-ethyl-3-hydroxybutanedioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 90
Patents: 162.05283 Da
Monoisotopic Mass: -0.4
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]+	163.06011	132.8
[M+Na]+	185.04205	138.2
[M-H]-	161.04555	129.0
[M+NH4]+	180.08665	150.9
[M+K]+	201.01599	138.4
[M+H-H2O]+	145.05009	128.5
[M+HCOO]-	207.05103	149.6
[M+CH3COO]-	221.06668	171.4
[M+Na-2H]-	183.02750	133.2
[M]+	162.05228	131.6
[M]-	162.05338	131.6

Literature stripe

literature stripe

Patent stripe

patents stripe