CID 54693142

5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

Structural Information

Molecular Formula
C8H10O5
SMILES
CC(=C1C(=O)OC(OC1=O)(C)C)O
InChI
InChI=1S/C8H10O5/c1-4(9)5-6(10)12-8(2,3)13-7(5)11/h9H,1-3H3
InChIKey
WIIDJHLROTYVRD-UHFFFAOYSA-N
Compound name
5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

97
Patents

186.05283 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.060106 133.1
[M+Na]+ 209.042048 141.8
[M-H]- 185.045554 137.4
[M+NH4]+ 204.086653 152.0
[M+K]+ 225.015988 143.4
[M+H-H2O]+ 169.050090 129.5
[M+HCOO]- 231.051031 151.0
[M+CH3COO]- 245.066681 178.4
[M+Na-2H]- 207.027496 139.0
[M]+ 186.05228142 133.9
[M]- 186.05337858 133.9
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