CID 566099

Methyl 3-oxocyclohexane-1-carboxylate

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

COC(=O)C1CCCC(=O)C1

InChI

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

InChIKey

MAEFSJWFUPHVPY-UHFFFAOYSA-N

Compound name

methyl 3-oxocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 279
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]+	157.085916	131.1
[M+Na]+	179.067858	137.1
[M-H]-	155.071364	134.3
[M+NH4]+	174.112463	151.9
[M+K]+	195.041798	137.0
[M+H-H2O]+	139.075900	125.9
[M+HCOO]-	201.076841	151.7
[M+CH3COO]-	215.092491	175.0
[M+Na-2H]-	177.053306	135.1
[M]+	156.07809142	129.0
[M]-	156.07918858	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe