CID 44123442

4-methyl-3-oxoadipate

Structural Information

Molecular Formula

C₇H₁₀O₅

SMILES

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

InChI

InChI=1S/C7H10O5/c1-4(2-6(9)10)5(8)3-7(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)

InChIKey

HKHNBKNLBZMXIV-UHFFFAOYSA-N

Compound name

3-methyl-4-oxohexanedioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 0
Patents: 174.05283 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]+	175.060106	134.8
[M+Na]+	197.042048	140.6
[M-H]-	173.045554	132.3
[M+NH4]+	192.086653	153.2
[M+K]+	213.015988	140.8
[M+H-H2O]+	157.050090	130.3
[M+HCOO]-	219.051031	153.1
[M+CH3COO]-	233.066681	176.0
[M+Na-2H]-	195.027496	135.5
[M]+	174.05228142	135.2
[M]-	174.05337858	135.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.