CID 3629131

4-oxo-4-(2-oxocyclohexyl)butyric acid

Structural Information

Molecular Formula

C₁₀H₁₄O₄

SMILES

C1CCC(=O)C(C1)C(=O)CCC(=O)O

InChI

InChI=1S/C10H14O4/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h7H,1-6H2,(H,13,14)

InChIKey

VIMBGBOPFXUTIT-UHFFFAOYSA-N

Compound name

4-oxo-4-(2-oxocyclohexyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 198.0892 Da
Monoisotopic Mass: 0.3
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]+	199.09648	143.6
[M+Na]+	221.07842	152.0
[M+NH4]+	216.12302	149.7
[M+K]+	237.05236	148.2
[M-H]-	197.08192	142.7
[M+Na-2H]-	219.06387	145.6
[M]+	198.08865	144.0
[M]-	198.08975	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe