CID 249270

1139-13-5

Structural Information

Molecular Formula

C₁₂H₂₀O₄

SMILES

CCOC(=O)C1(CCCCC1)C(=O)OCC

InChI

InChI=1S/C12H20O4/c1-3-15-10(13)12(11(14)16-4-2)8-6-5-7-9-12/h3-9H2,1-2H3

InChIKey

MLHUKQNAQSRVKI-UHFFFAOYSA-N

Compound name

diethyl cyclohexane-1,1-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 217
Patents: 228.13615 Da
Monoisotopic Mass: 2.8
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]+	229.14343	154.0
[M+Na]+	251.12537	162.2
[M+NH4]+	246.16997	161.9
[M+K]+	267.09931	155.9
[M-H]-	227.12887	153.7
[M+Na-2H]-	249.11082	158.0
[M]+	228.13560	154.8
[M]-	228.13670	154.8

Literature stripe

literature stripe

Patent stripe

patents stripe