CID 397423

1,4,8-trioxaspiro[4.6]undecan-9-one

Structural Information

Molecular Formula
C8H12O4
SMILES
C1CC2(CCOC1=O)OCCO2
InChI
InChI=1S/C8H12O4/c9-7-1-2-8(3-4-10-7)11-5-6-12-8/h1-6H2
InChIKey
JTSACWLMMPZTEH-UHFFFAOYSA-N
Compound name
1,4,9-trioxaspiro[4.6]undecan-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

151
Patents

172.07356 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 128.6
[M+Na]+ 195.06278 132.5
[M-H]- 171.06628 136.2
[M+NH4]+ 190.10738 146.8
[M+K]+ 211.03672 137.7
[M+H-H2O]+ 155.07082 124.4
[M+HCOO]- 217.07176 145.8
[M+CH3COO]- 231.08741 141.5
[M+Na-2H]- 193.04823 136.4
[M]+ 172.07301 123.8
[M]- 172.07411 123.8
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.