CID 11686

Dimethylmalonic acid

Structural Information

Molecular Formula

C₅H₈O₄

SMILES

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

InChI

InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)

InChIKey

OREAFAJWWJHCOT-UHFFFAOYSA-N

Compound name

2,2-dimethylpropanedioic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 23
References: 15931
Patents: 132.04225 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]+	133.04953	123.7
[M+Na]+	155.03147	131.0
[M-H]-	131.03497	121.8
[M+NH4]+	150.07607	144.2
[M+K]+	171.00541	131.2
[M+H-H2O]+	115.03951	120.4
[M+HCOO]-	177.04045	142.7
[M+CH3COO]-	191.05610	167.0
[M+Na-2H]-	153.01692	128.7
[M]+	132.04170	123.4
[M]-	132.04280	123.4

Literature stripe

literature stripe

Patent stripe

patents stripe