CID 79743

8-oxaspiro[4.5]decane-7,9-dione

Structural Information

Molecular Formula
C9H12O3
SMILES
C1CCC2(C1)CC(=O)OC(=O)C2
InChI
InChI=1S/C9H12O3/c10-7-5-9(3-1-2-4-9)6-8(11)12-7/h1-6H2
InChIKey
GFWLMILMVMCJDI-UHFFFAOYSA-N
Compound name
8-oxaspiro[4.5]decane-7,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1226
Patents

168.07864 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 133.3
[M+Na]+ 191.06786 140.0
[M-H]- 167.07136 139.2
[M+NH4]+ 186.11246 156.3
[M+K]+ 207.04180 139.7
[M+H-H2O]+ 151.07590 128.7
[M+HCOO]- 213.07684 153.0
[M+CH3COO]- 227.09249 174.1
[M+Na-2H]- 189.05331 138.7
[M]+ 168.07809 129.2
[M]- 168.07919 129.2
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