CID 81819

1,4,7-trioxacycloundecane-8,11-dione

Structural Information

Molecular Formula
C8H12O5
SMILES
C1CC(=O)OCCOCCOC1=O
InChI
InChI=1S/C8H12O5/c9-7-1-2-8(10)13-6-4-11-3-5-12-7/h1-6H2
InChIKey
QKQPBZPCABVALD-UHFFFAOYSA-N
Compound name
1,4,7-trioxacycloundecane-8,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

188.06847 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.075746 134.5
[M+Na]+ 211.057688 140.1
[M-H]- 187.061194 137.3
[M+NH4]+ 206.102293 147.2
[M+K]+ 227.031628 144.3
[M+H-H2O]+ 171.065730 132.6
[M+HCOO]- 233.066671 151.6
[M+CH3COO]- 247.082321 173.2
[M+Na-2H]- 209.043136 141.5
[M]+ 188.06792142 130.9
[M]- 188.06901858 130.9
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

patents stripe