CID 7272

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

Structural Information

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

2D Structure

compound 2d structure
5
Annotation Hits

817
References

140647
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 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

literature stripe

Patent stripe

patents stripe