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

3
Annotation Hits: 42
References: 11981
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]+	161.080836	133.1
[M+Na]+	183.062778	139.6
[M-H]-	159.066284	130.8
[M+NH4]+	178.107383	152.5
[M+K]+	199.036718	139.3
[M+H-H2O]+	143.070820	129.4
[M+HCOO]-	205.071761	151.4
[M+CH3COO]-	219.087411	173.1
[M+Na-2H]-	181.048226	137.0
[M]+	160.07301142	133.6
[M]-	160.07410858	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe