CID 226643

Methyl 4-oxocyclohexanecarboxylate

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

COC(=O)C1CCC(=O)CC1

InChI

InChI=1S/C8H12O3/c1-11-8(10)6-2-4-7(9)5-3-6/h6H,2-5H2,1H3

InChIKey

BLYKGTCYDJZLFB-UHFFFAOYSA-N

Compound name

methyl 4-oxocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 581
Patents: 156.07864 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]+	157.08592	132.6
[M+Na]+	179.06786	142.7
[M+NH4]+	174.11246	140.4
[M+K]+	195.04180	137.8
[M-H]-	155.07136	133.3
[M+Na-2H]-	177.05331	136.7
[M]+	156.07809	133.9
[M]-	156.07919	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe