CID 249270

Diethyl cyclohexane-1,1-dicarboxylate

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: 207
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]+	229.143426	153.1
[M+Na]+	251.125368	157.1
[M-H]-	227.128874	155.6
[M+NH4]+	246.169973	172.7
[M+K]+	267.099308	157.3
[M+H-H2O]+	211.133410	147.8
[M+HCOO]-	273.134351	171.6
[M+CH3COO]-	287.150001	187.8
[M+Na-2H]-	249.110816	155.6
[M]+	228.13560142	153.2
[M]-	228.13669858	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe