CID 252250

26843-47-0

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

C1CC2CCC1C3C2C(=O)OC3=O

InChI

InChI=1S/C10H12O3/c11-9-7-5-1-2-6(4-3-5)8(7)10(12)13-9/h5-8H,1-4H2

InChIKey

BRHQMPOFCRGJCM-UHFFFAOYSA-N

Compound name

4-oxatricyclo[5.2.2.02,6]undecane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 313
Patents: 180.07864 Da
Monoisotopic Mass: 1.8
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]+	181.08592	131.1
[M+Na]+	203.06786	140.9
[M+NH4]+	198.11246	141.9
[M+K]+	219.04180	137.1
[M-H]-	179.07136	131.2
[M+Na-2H]-	201.05331	128.2
[M]+	180.07809	132.3
[M]-	180.07919	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe