CID 12356367

1-methyl-3-oxabicyclo[3.2.0]heptane-2,4-dione

Structural Information

Molecular Formula
C7H8O3
SMILES
CC12CCC1C(=O)OC2=O
InChI
InChI=1S/C7H8O3/c1-7-3-2-4(7)5(8)10-6(7)9/h4H,2-3H2,1H3
InChIKey
KBSGDNGZIDFXOQ-UHFFFAOYSA-N
Compound name
1-methyl-3-oxabicyclo[3.2.0]heptane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

140.04735 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.054626 117.9
[M+Na]+ 163.036568 126.4
[M-H]- 139.040074 123.9
[M+NH4]+ 158.081173 136.9
[M+K]+ 179.010508 129.4
[M+H-H2O]+ 123.044610 110.9
[M+HCOO]- 185.045551 139.2
[M+CH3COO]- 199.061201 175.6
[M+Na-2H]- 161.022016 125.6
[M]+ 140.04680142 128.1
[M]- 140.04789858 128.1
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