CID 3853254

Epoxyoxophorone

Structural Information

Molecular Formula
C9H12O3
SMILES
CC1(CC(=O)C2C(C1=O)(O2)C)C
InChI
InChI=1S/C9H12O3/c1-8(2)4-5(10)6-9(3,12-6)7(8)11/h6H,4H2,1-3H3
InChIKey
VOFRQXZPJRQJIW-UHFFFAOYSA-N
Compound name
1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

62
Patents

168.07864 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.085916 134.6
[M+Na]+ 191.067858 146.6
[M-H]- 167.071364 141.7
[M+NH4]+ 186.112463 154.5
[M+K]+ 207.041798 147.0
[M+H-H2O]+ 151.075900 131.4
[M+HCOO]- 213.076841 153.6
[M+CH3COO]- 227.092491 183.0
[M+Na-2H]- 189.053306 143.1
[M]+ 168.07809142 139.9
[M]- 168.07918858 139.9
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