CID 21261964

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

Structural Information

Molecular Formula
C6H8O4
SMILES
CC1C(=O)OC(=O)C(O1)C
InChI
InChI=1S/C6H8O4/c1-3-5(7)10-6(8)4(2)9-3/h3-4H,1-2H3
InChIKey
SVIAAUKJQZPUCA-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1,4-dioxane-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

144.04225 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.04953 123.3
[M+Na]+ 167.03147 132.4
[M-H]- 143.03497 128.9
[M+NH4]+ 162.07607 142.7
[M+K]+ 183.00541 134.6
[M+H-H2O]+ 127.03951 118.8
[M+HCOO]- 189.04045 144.1
[M+CH3COO]- 203.05610 173.5
[M+Na-2H]- 165.01692 130.5
[M]+ 144.04170 124.8
[M]- 144.04280 124.8
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

patents stripe