CID 21149867

95873-42-0

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CC1C(CC(CC1=O)C(=C)C)CC(=O)OC

InChI

InChI=1S/C13H20O3/c1-8(2)10-5-11(7-13(15)16-4)9(3)12(14)6-10/h9-11H,1,5-7H2,2-4H3

InChIKey

WUMWBENNYNYNCU-UHFFFAOYSA-N

Compound name

methyl 2-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.14125 Da
Monoisotopic Mass: 2.4
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]+	225.148526	150.0
[M+Na]+	247.130468	155.9
[M-H]-	223.133974	153.2
[M+NH4]+	242.175073	168.7
[M+K]+	263.104408	154.5
[M+H-H2O]+	207.138510	144.8
[M+HCOO]-	269.139451	168.2
[M+CH3COO]-	283.155101	192.6
[M+Na-2H]-	245.115916	149.0
[M]+	224.14070142	149.2
[M]-	224.14179858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.