CID 10374536

6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione

Structural Information

Molecular Formula
C7H8O3
SMILES
CC1(C2C1C(=O)OC2=O)C
InChI
InChI=1S/C7H8O3/c1-7(2)3-4(7)6(9)10-5(3)8/h3-4H,1-2H3
InChIKey
QKAHKEDLPBJLFD-UHFFFAOYSA-N
Compound name
6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

336
Patents

140.04735 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.054626 125.3
[M+Na]+ 163.036568 138.4
[M-H]- 139.040074 132.5
[M+NH4]+ 158.081173 146.1
[M+K]+ 179.010508 137.4
[M+H-H2O]+ 123.044610 122.2
[M+HCOO]- 185.045551 147.2
[M+CH3COO]- 199.061201 177.1
[M+Na-2H]- 161.022016 132.6
[M]+ 140.04680142 131.3
[M]- 140.04789858 131.3
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