CID 25021178

2-methyl-3-oxoadipate

Structural Information

Molecular Formula

C₇H₁₀O₅

SMILES

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

InChI

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

InChIKey

DBHGTJWNUJZZOA-UHFFFAOYSA-N

Compound name

2-methyl-3-oxohexanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
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]+	175.06011	134.8
[M+Na]+	197.04205	140.6
[M-H]-	173.04555	132.3
[M+NH4]+	192.08665	153.2
[M+K]+	213.01599	140.8
[M+H-H2O]+	157.05009	130.3
[M+HCOO]-	219.05103	153.1
[M+CH3COO]-	233.06668	176.0
[M+Na-2H]-	195.02750	135.5
[M]+	174.05228	135.2
[M]-	174.05338	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe