CID 7198

3399-22-2

Structural Information

Molecular Formula

C₁₀H₁₆O₄

SMILES

COC(=O)C1CCC(CC1)C(=O)OC

InChI

InChI=1S/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3

InChIKey

LNGAGQAGYITKCW-UHFFFAOYSA-N

Compound name

dimethyl cyclohexane-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 3890
Patents: 200.10486 Da
Monoisotopic Mass: 1.1
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]+	201.11214	144.1
[M+Na]+	223.09408	153.0
[M+NH4]+	218.13868	150.9
[M+K]+	239.06802	149.1
[M-H]-	199.09758	144.0
[M+Na-2H]-	221.07953	146.9
[M]+	200.10431	144.9
[M]-	200.10541	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe