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]+ 169.08592 132.7
[M+Na]+ 191.06786 138.4
[M-H]- 167.07136 139.1
[M+NH4]+ 186.11246 152.4
[M+K]+ 207.04180 139.8
[M+H-H2O]+ 151.07590 127.0
[M+HCOO]- 213.07684 150.6
[M+CH3COO]- 227.09249 174.1
[M+Na-2H]- 189.05331 142.0
[M]+ 168.07809 128.9
[M]- 168.07919 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.