CID 78039

4336-19-0

Structural Information

Molecular Formula

C₁₀H₁₄O₄

SMILES

COC(=O)C1=C(CCCC1)C(=O)OC

InChI

InChI=1S/C10H14O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H2,1-2H3

InChIKey

APGUUZNLMFETAH-UHFFFAOYSA-N

Compound name

dimethyl cyclohexene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 115
Patents: 198.0892 Da
Monoisotopic Mass: 1.6
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]+	199.09648	142.5
[M+Na]+	221.07842	152.4
[M+NH4]+	216.12302	149.4
[M+K]+	237.05236	148.2
[M-H]-	197.08192	142.6
[M+Na-2H]-	219.06387	146.3
[M]+	198.08865	143.6
[M]-	198.08975	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe