CID 177801650

3-oxatricyclo[3.3.2.0,1,5]decane-2,4-dione

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

C1CC23CCC2(C1)C(=O)OC3=O

InChI

InChI=1S/C9H10O3/c10-6-8-2-1-3-9(8,5-4-8)7(11)12-6/h1-5H2

InChIKey

YLNBKWFTFYNYCP-UHFFFAOYSA-N

Compound name

3-oxatricyclo[3.3.2.01,5]decane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 166.06299 Da
Monoisotopic Mass: 0.8
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]+	167.070266	125.5
[M+Na]+	189.052208	132.8
[M-H]-	165.055714	133.6
[M+NH4]+	184.096813	146.5
[M+K]+	205.026148	134.7
[M+H-H2O]+	149.060250	119.0
[M+HCOO]-	211.061191	146.1
[M+CH3COO]-	225.076841	178.3
[M+Na-2H]-	187.037656	131.9
[M]+	166.06244142	133.6
[M]-	166.06353858	133.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.