CID 100881

58911-05-0

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CC1=CCC(CC1)(C)C(=O)OC

InChI

InChI=1S/C10H16O2/c1-8-4-6-10(2,7-5-8)9(11)12-3/h4H,5-7H2,1-3H3

InChIKey

PAXHLOIQWUFMQI-UHFFFAOYSA-N

Compound name

methyl 1,4-dimethylcyclohex-3-ene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 168.11504 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]+	169.12232	136.0
[M+Na]+	191.10426	142.9
[M-H]-	167.10776	139.7
[M+NH4]+	186.14886	158.7
[M+K]+	207.07820	142.5
[M+H-H2O]+	151.11230	131.5
[M+HCOO]-	213.11324	157.1
[M+CH3COO]-	227.12889	179.1
[M+Na-2H]-	189.08971	141.1
[M]+	168.11449	135.6
[M]-	168.11559	135.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe