CID 7272

95-96-5

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

137153
Patents

144.04225 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.049526 123.3
[M+Na]+ 167.031468 132.4
[M-H]- 143.034974 128.9
[M+NH4]+ 162.076073 142.7
[M+K]+ 183.005408 134.6
[M+H-H2O]+ 127.039510 118.8
[M+HCOO]- 189.040451 144.1
[M+CH3COO]- 203.056101 173.5
[M+Na-2H]- 165.016916 130.5
[M]+ 144.04170142 124.8
[M]- 144.04279858 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