CID 86962

2-oxoheptanedioic acid

Structural Information

Molecular Formula

C₇H₁₀O₅

SMILES

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

InChI

InChI=1S/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)

InChIKey

HABHUTWTLGRDDU-UHFFFAOYSA-N

Compound name

2-oxoheptanedioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 7
References: 467
Patents: 174.05283 Da
Monoisotopic Mass: -0.2
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	136.6
[M+Na]+	197.04205	143.5
[M+NH4]+	192.08665	140.9
[M+K]+	213.01599	141.8
[M-H]-	173.04555	132.0
[M+Na-2H]-	195.02750	136.4
[M]+	174.05228	135.5
[M]-	174.05338	135.5

Literature stripe

literature stripe

Patent stripe

patents stripe