CID 12568255

Methyl 1-methyl-4-oxocyclohexanecarboxylate

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CC1(CCC(=O)CC1)C(=O)OC

InChI

InChI=1S/C9H14O3/c1-9(8(11)12-2)5-3-7(10)4-6-9/h3-6H2,1-2H3

InChIKey

DNTGELMQRSNFPO-UHFFFAOYSA-N

Compound name

methyl 1-methyl-4-oxocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 76
Patents: 170.0943 Da
Monoisotopic Mass: 0.6
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]+	171.10158	137.3
[M+Na]+	193.08352	147.4
[M+NH4]+	188.12812	146.5
[M+K]+	209.05746	140.6
[M-H]-	169.08702	138.0
[M+Na-2H]-	191.06897	142.8
[M]+	170.09375	138.8
[M]-	170.09485	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe