CID 11116478

93493-96-0

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CC1CCCC(=O)C1C(=O)OC

InChI

InChI=1S/C9H14O3/c1-6-4-3-5-7(10)8(6)9(11)12-2/h6,8H,3-5H2,1-2H3

InChIKey

OTBYQIAPKOZUSE-UHFFFAOYSA-N

Compound name

methyl 2-methyl-6-oxocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 170.0943 Da
Monoisotopic Mass: 1.5
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	134.7
[M+Na]+	193.08352	141.2
[M-H]-	169.08702	138.1
[M+NH4]+	188.12812	155.3
[M+K]+	209.05746	140.9
[M+H-H2O]+	153.09156	129.6
[M+HCOO]-	215.09250	155.0
[M+CH3COO]-	229.10815	179.2
[M+Na-2H]-	191.06897	137.5
[M]+	170.09375	133.4
[M]-	170.09485	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe