CID 16249

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

Structural Information

Molecular Formula
C6H8O4
SMILES
CC1(OC(=O)CC(=O)O1)C
InChI
InChI=1S/C6H8O4/c1-6(2)9-4(7)3-5(8)10-6/h3H2,1-2H3
InChIKey
GXHFUVWIGNLZSC-UHFFFAOYSA-N
Compound name
2,2-dimethyl-1,3-dioxane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

151
References

16043
Patents

144.04225 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.04953 122.0
[M+Na]+ 167.03147 131.0
[M-H]- 143.03497 127.6
[M+NH4]+ 162.07607 143.2
[M+K]+ 183.00541 133.6
[M+H-H2O]+ 127.03951 118.2
[M+HCOO]- 189.04045 142.7
[M+CH3COO]- 203.05610 171.8
[M+Na-2H]- 165.01692 131.2
[M]+ 144.04170 123.5
[M]- 144.04280 123.5
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