CID 4581094

1,6-dioxecane-2,5-dione

Structural Information

Molecular Formula
C8H12O4
SMILES
C1CCOC(=O)CCC(=O)OC1
InChI
InChI=1S/C8H12O4/c9-7-3-4-8(10)12-6-2-1-5-11-7/h1-6H2
InChIKey
ZMKVBUOZONDYBW-UHFFFAOYSA-N
Compound name
1,6-dioxecane-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

13747
Patents

172.07356 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 131.0
[M+Na]+ 195.06278 136.7
[M-H]- 171.06628 132.8
[M+NH4]+ 190.10738 145.8
[M+K]+ 211.03672 139.6
[M+H-H2O]+ 155.07082 128.9
[M+HCOO]- 217.07176 149.3
[M+CH3COO]- 231.08741 171.5
[M+Na-2H]- 193.04823 137.2
[M]+ 172.07301 126.5
[M]- 172.07411 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