CID 10290813

3-methyl-1,4-dioxane-2,5-dione

Structural Information

Molecular Formula
C5H6O4
SMILES
CC1C(=O)OCC(=O)O1
InChI
InChI=1S/C5H6O4/c1-3-5(7)8-2-4(6)9-3/h3H,2H2,1H3
InChIKey
MVXNGTMKSZHHCO-UHFFFAOYSA-N
Compound name
3-methyl-1,4-dioxane-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2139
Patents

130.02661 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.033886 119.2
[M+Na]+ 153.015828 127.8
[M-H]- 129.019334 124.6
[M+NH4]+ 148.060433 138.9
[M+K]+ 168.989768 130.2
[M+H-H2O]+ 113.023870 114.6
[M+HCOO]- 175.024811 140.3
[M+CH3COO]- 189.040461 169.2
[M+Na-2H]- 151.001276 127.6
[M]+ 130.02606142 119.9
[M]- 130.02715858 119.9
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