CID 252250

4-oxatricyclo[5.2.2.0,2,6]undecane-3,5-dione

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

466
Patents

180.07864 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.085916 131.2
[M+Na]+ 203.067858 137.1
[M-H]- 179.071364 131.6
[M+NH4]+ 198.112463 156.5
[M+K]+ 219.041798 135.8
[M+H-H2O]+ 163.075900 127.4
[M+HCOO]- 225.076841 143.2
[M+CH3COO]- 239.092491 143.5
[M+Na-2H]- 201.053306 139.8
[M]+ 180.07809142 132.3
[M]- 180.07918858 132.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe