CID 77299

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

Structural Information

Molecular Formula
C7H10O4
SMILES
CC1C(=O)OC(OC1=O)(C)C
InChI
InChI=1S/C7H10O4/c1-4-5(8)10-7(2,3)11-6(4)9/h4H,1-3H3
InChIKey
KJMCAXYHYPDRAV-UHFFFAOYSA-N
Compound name
2,2,5-trimethyl-1,3-dioxane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

315
Patents

158.0579 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.06518 125.6
[M+Na]+ 181.04712 135.1
[M-H]- 157.05062 131.4
[M+NH4]+ 176.09172 146.5
[M+K]+ 197.02106 137.5
[M+H-H2O]+ 141.05516 121.9
[M+HCOO]- 203.05610 146.0
[M+CH3COO]- 217.07175 176.1
[M+Na-2H]- 179.03257 133.7
[M]+ 158.05735 127.8
[M]- 158.05845 127.8
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