CID 192730

4-oxocyclohexanecarboxylic acid

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

C1CC(=O)CCC1C(=O)O

InChI

InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)

InChIKey

OWLXUYGCLDGHJJ-UHFFFAOYSA-N

Compound name

4-oxocyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 1145
Patents: 142.06299 Da
Monoisotopic Mass: -0.1
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]+	143.070266	127.2
[M+Na]+	165.052208	133.1
[M-H]-	141.055714	129.1
[M+NH4]+	160.096813	147.8
[M+K]+	181.026148	132.3
[M+H-H2O]+	125.060250	122.4
[M+HCOO]-	187.061191	146.6
[M+CH3COO]-	201.076841	170.0
[M+Na-2H]-	163.037656	131.1
[M]+	142.06244142	122.9
[M]-	142.06353858	122.9

Literature stripe

literature stripe

Patent stripe

patents stripe