CID 11252382

27513-35-5

Structural Information

Molecular Formula

C₉H₁₂O₄

SMILES

CCOC(=O)C1CC(=O)CC(=O)C1

InChI

InChI=1S/C9H12O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h6H,2-5H2,1H3

InChIKey

RPRRICYOWFRORO-UHFFFAOYSA-N

Compound name

ethyl 3,5-dioxocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 184.07356 Da
Monoisotopic Mass: -0.2
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]+	185.080836	135.9
[M+Na]+	207.062778	142.6
[M-H]-	183.066284	139.3
[M+NH4]+	202.107383	155.8
[M+K]+	223.036718	142.2
[M+H-H2O]+	167.070820	130.6
[M+HCOO]-	229.071761	156.6
[M+CH3COO]-	243.087411	180.5
[M+Na-2H]-	205.048226	138.8
[M]+	184.07301142	135.3
[M]-	184.07410858	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe