CID 44152067

Decahydro-2,7-benzodioxecin-3,6-dione

Structural Information

Molecular Formula
C12H18O4
SMILES
C1CCC2COC(=O)CCC(=O)OCC2C1
InChI
InChI=1S/C12H18O4/c13-11-5-6-12(14)16-8-10-4-2-1-3-9(10)7-15-11/h9-10H,1-8H2
InChIKey
WUYDLFIACLRMNK-UHFFFAOYSA-N
Compound name
1,4,5,8,8a,9,10,11,12,12a-decahydrobenzo[c][1,6]dioxecine-3,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.12051 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.127786 146.6
[M+Na]+ 249.109728 150.8
[M-H]- 225.113234 148.5
[M+NH4]+ 244.154333 160.1
[M+K]+ 265.083668 152.5
[M+H-H2O]+ 209.117770 144.0
[M+HCOO]- 271.118711 160.3
[M+CH3COO]- 285.134361 183.2
[M+Na-2H]- 247.095176 150.8
[M]+ 226.11996142 139.6
[M]- 226.12105858 139.6
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.