CID 57023690

3-oxaspiro[5.5]undec-9-en-8-one

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

C1COCCC12CC=CC(=O)C2

InChI

InChI=1S/C10H14O2/c11-9-2-1-3-10(8-9)4-6-12-7-5-10/h1-2H,3-8H2

InChIKey

DNGPNLQKYZKJNL-UHFFFAOYSA-N

Compound name

3-oxaspiro[5.5]undec-8-en-10-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 166.09938 Da
Monoisotopic Mass: 1.0
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	134.5
[M+Na]+	189.088598	139.7
[M-H]-	165.092104	140.1
[M+NH4]+	184.133203	155.6
[M+K]+	205.062538	139.4
[M+H-H2O]+	149.096640	128.7
[M+HCOO]-	211.097581	152.8
[M+CH3COO]-	225.113231	174.8
[M+Na-2H]-	187.074046	142.3
[M]+	166.09883142	128.9
[M]-	166.09992858	128.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe