CID 64107091

1,9-dioxaspiro[5.5]undec-2-en-4-one

Structural Information

Molecular Formula
C9H12O3
SMILES
C1COCCC12CC(=O)C=CO2
InChI
InChI=1S/C9H12O3/c10-8-1-4-12-9(7-8)2-5-11-6-3-9/h1,4H,2-3,5-7H2
InChIKey
MDBHZSKCCKTAOI-UHFFFAOYSA-N
Compound name
1,9-dioxaspiro[5.5]undec-2-en-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.07864 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.085916 132.7
[M+Na]+ 191.067858 138.4
[M-H]- 167.071364 139.1
[M+NH4]+ 186.112463 152.4
[M+K]+ 207.041798 139.8
[M+H-H2O]+ 151.075900 127.0
[M+HCOO]- 213.076841 150.6
[M+CH3COO]- 227.092491 174.1
[M+Na-2H]- 189.053306 142.0
[M]+ 168.07809142 128.9
[M]- 168.07918858 128.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.