CID 68185

Diethylmalonic acid

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

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

InChI

InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)

InChIKey

LTMRRSWNXVJMBA-UHFFFAOYSA-N

Compound name

2,2-diethylpropanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 42
References: 11694
Patents: 160.07356 Da
Monoisotopic Mass: 1.1
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]+	161.08084	133.8
[M+Na]+	183.06278	141.3
[M+NH4]+	178.10738	139.0
[M+K]+	199.03672	139.6
[M-H]-	159.06628	129.7
[M+Na-2H]-	181.04823	134.6
[M]+	160.07301	133.2
[M]-	160.07411	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe