CID 240602

1,4-dioxaspiro[4.5]decan-7-one

Structural Information

Molecular Formula
C8H12O3
SMILES
C1CC(=O)CC2(C1)OCCO2
InChI
InChI=1S/C8H12O3/c9-7-2-1-3-8(6-7)10-4-5-11-8/h1-6H2
InChIKey
TVXYCOHQUCHFAM-UHFFFAOYSA-N
Compound name
1,4-dioxaspiro[4.5]decan-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

156.07864 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.085916 130.1
[M+Na]+ 179.067858 136.0
[M-H]- 155.071364 136.4
[M+NH4]+ 174.112463 152.0
[M+K]+ 195.041798 137.5
[M+H-H2O]+ 139.075900 125.5
[M+HCOO]- 201.076841 148.9
[M+CH3COO]- 215.092491 171.0
[M+Na-2H]- 177.053306 137.5
[M]+ 156.07809142 126.5
[M]- 156.07918858 126.5
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