CID 254555

72903-27-6

Structural Information

Molecular Formula

C₁₂H₂₀O₄

SMILES

CCOC(=O)C1CCC(CC1)C(=O)OCC

InChI

InChI=1S/C12H20O4/c1-3-15-11(13)9-5-7-10(8-6-9)12(14)16-4-2/h9-10H,3-8H2,1-2H3

InChIKey

KRJHRNUTLDTSKY-UHFFFAOYSA-N

Compound name

diethyl cyclohexane-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1410
Patents: 228.13615 Da
Monoisotopic Mass: 1.9
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	152.6
[M+Na]+	251.125368	156.7
[M-H]-	227.128874	155.1
[M+NH4]+	246.169973	170.5
[M+K]+	267.099308	156.6
[M+H-H2O]+	211.133410	146.6
[M+HCOO]-	273.134351	171.2
[M+CH3COO]-	287.150001	189.4
[M+Na-2H]-	249.110816	153.3
[M]+	228.13560142	152.7
[M]-	228.13669858	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe