CID 81340922

5-cyclobutylcyclohexane-1,3-dione

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

C1CC(C1)C2CC(=O)CC(=O)C2

InChI

InChI=1S/C10H14O2/c11-9-4-8(5-10(12)6-9)7-2-1-3-7/h7-8H,1-6H2

InChIKey

UPNCRMWGBJDUAY-UHFFFAOYSA-N

Compound name

5-cyclobutylcyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 166.09938 Da
Monoisotopic Mass: 1.5
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]+	167.106656	129.4
[M+Na]+	189.088598	134.1
[M-H]-	165.092104	135.5
[M+NH4]+	184.133203	143.4
[M+K]+	205.062538	135.7
[M+H-H2O]+	149.096640	118.9
[M+HCOO]-	211.097581	148.6
[M+CH3COO]-	225.113231	181.7
[M+Na-2H]-	187.074046	132.9
[M]+	166.09883142	133.6
[M]-	166.09992858	133.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.