CID 84948

1,4-dioxecane-5,10-dione

Structural Information

Molecular Formula
C8H12O4
SMILES
C1CCC(=O)OCCOC(=O)C1
InChI
InChI=1S/C8H12O4/c9-7-3-1-2-4-8(10)12-6-5-11-7/h1-6H2
InChIKey
PAALZGOZEUHCET-UHFFFAOYSA-N
Compound name
1,4-dioxecane-5,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2601
Patents

172.07356 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.080836 131.0
[M+Na]+ 195.062778 136.7
[M-H]- 171.066284 132.8
[M+NH4]+ 190.107383 145.8
[M+K]+ 211.036718 139.6
[M+H-H2O]+ 155.070820 128.9
[M+HCOO]- 217.071761 149.3
[M+CH3COO]- 231.087411 171.5
[M+Na-2H]- 193.048226 137.2
[M]+ 172.07301142 126.5
[M]- 172.07410858 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