CID 81082

1,4,7-trioxacyclotridecane-8,13-dione

Structural Information

Molecular Formula
C10H16O5
SMILES
C1CCC(=O)OCCOCCOC(=O)C1
InChI
InChI=1S/C10H16O5/c11-9-3-1-2-4-10(12)15-8-6-13-5-7-14-9/h1-8H2
InChIKey
PMDHMYFSRFZGIO-UHFFFAOYSA-N
Compound name
1,4,7-trioxacyclotridecane-8,13-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1294
Patents

216.09978 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.107056 143.5
[M+Na]+ 239.088998 147.7
[M-H]- 215.092504 146.4
[M+NH4]+ 234.133603 154.7
[M+K]+ 255.062938 151.7
[M+H-H2O]+ 199.097040 141.4
[M+HCOO]- 261.097981 159.0
[M+CH3COO]- 275.113631 177.2
[M+Na-2H]- 237.074446 149.0
[M]+ 216.09923142 138.2
[M]- 216.10032858 138.2
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