CID 56982448

5-oxaspiro[2.4]heptane-4,6-dione

Structural Information

Molecular Formula
C6H6O3
SMILES
C1CC12CC(=O)OC2=O
InChI
InChI=1S/C6H6O3/c7-4-3-6(1-2-6)5(8)9-4/h1-3H2
InChIKey
SKVLBFICUWJKDV-UHFFFAOYSA-N
Compound name
5-oxaspiro[2.4]heptane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

126.03169 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.03897 122.5
[M+Na]+ 149.02091 133.8
[M-H]- 125.02441 130.4
[M+NH4]+ 144.06551 142.5
[M+K]+ 164.99485 133.7
[M+H-H2O]+ 109.02895 118.6
[M+HCOO]- 171.02989 145.2
[M+CH3COO]- 185.04554 170.8
[M+Na-2H]- 147.00636 130.4
[M]+ 126.03114 125.4
[M]- 126.03224 125.4
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