CID 53436948

Methyl 5-cyclohexyl-3-methyl-5-oxopent-2-enoate

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CC(=CC(=O)OC)CC(=O)C1CCCCC1

InChI

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

InChIKey

BICXXVISHWTVBS-UHFFFAOYSA-N

Compound name

methyl 5-cyclohexyl-3-methyl-5-oxopent-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 224.14125 Da
Monoisotopic Mass: 2.9
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]+	225.148526	153.8
[M+Na]+	247.130468	156.6
[M-H]-	223.133974	155.8
[M+NH4]+	242.175073	171.4
[M+K]+	263.104408	155.6
[M+H-H2O]+	207.138510	147.7
[M+HCOO]-	269.139451	171.0
[M+CH3COO]-	283.155101	189.2
[M+Na-2H]-	245.115916	153.3
[M]+	224.14070142	151.1
[M]-	224.14179858	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe