CID 11480536

4-(prop-2-yn-1-yl)cyclohexane-1,3-dione

Structural Information

Molecular Formula

C₉H₁₀O₂

SMILES

C#CCC1CCC(=O)CC1=O

InChI

InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)6-9(7)11/h1,7H,3-6H2

InChIKey

XHFJDFMODUDAJX-UHFFFAOYSA-N

Compound name

4-prop-2-ynylcyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 150.06808 Da
Monoisotopic Mass: 0.6
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]+	151.07536	131.8
[M+Na]+	173.05730	142.9
[M+NH4]+	168.10190	136.5
[M+K]+	189.03124	134.0
[M-H]-	149.06080	125.2
[M+Na-2H]-	171.04275	133.6
[M]+	150.06753	130.5
[M]-	150.06863	130.5

Literature stripe

literature stripe

Patent stripe

patents stripe