CID 107495

4029-25-8

Structural Information

Molecular Formula

C₁₁H₁₆O₄

SMILES

CCOC(=O)C1C(=O)CC(=O)CC1(C)C

InChI

InChI=1S/C11H16O4/c1-4-15-10(14)9-8(13)5-7(12)6-11(9,2)3/h9H,4-6H2,1-3H3

InChIKey

JJDDNDUPYSEUHP-UHFFFAOYSA-N

Compound name

ethyl 2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 212.10486 Da
Monoisotopic Mass: 1.3
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]+	213.112136	142.2
[M+Na]+	235.094078	150.0
[M-H]-	211.097584	146.0
[M+NH4]+	230.138683	163.4
[M+K]+	251.068018	149.5
[M+H-H2O]+	195.102120	138.1
[M+HCOO]-	257.103061	162.3
[M+CH3COO]-	271.118711	187.3
[M+Na-2H]-	233.079526	145.0
[M]+	212.10431142	143.2
[M]-	212.10540858	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe