CID 538979

5,5-dichloro-2,2-dimethyl-1,3-dioxane-4,6-dione

Structural Information

Molecular Formula
C6H6Cl2O4
SMILES
CC1(OC(=O)C(C(=O)O1)(Cl)Cl)C
InChI
InChI=1S/C6H6Cl2O4/c1-5(2)11-3(9)6(7,8)4(10)12-5/h1-2H3
InChIKey
ZAEBZFNVMNVWES-UHFFFAOYSA-N
Compound name
5,5-dichloro-2,2-dimethyl-1,3-dioxane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.96431 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.97159 128.5
[M+Na]+ 234.95353 140.1
[M-H]- 210.95703 134.1
[M+NH4]+ 229.99813 150.4
[M+K]+ 250.92747 139.6
[M+H-H2O]+ 194.96157 127.7
[M+HCOO]- 256.96251 139.8
[M+CH3COO]- 270.97816 181.6
[M+Na-2H]- 232.93898 137.5
[M]+ 211.96376 133.4
[M]- 211.96486 133.4
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

No patent data available for this compound.