CID 86692383

Ethyl 2-methyl-5-oxo-1,3-dioxane-2-carboxylate

Structural Information

Molecular Formula
C8H12O5
SMILES
CCOC(=O)C1(OCC(=O)CO1)C
InChI
InChI=1S/C8H12O5/c1-3-11-7(10)8(2)12-4-6(9)5-13-8/h3-5H2,1-2H3
InChIKey
DEVLWHGFQZESFA-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-5-oxo-1,3-dioxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

188.06847 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.07575 135.6
[M+Na]+ 211.05769 142.6
[M-H]- 187.06119 140.5
[M+NH4]+ 206.10229 154.6
[M+K]+ 227.03163 145.6
[M+H-H2O]+ 171.06573 131.1
[M+HCOO]- 233.06667 154.9
[M+CH3COO]- 247.08232 179.1
[M+Na-2H]- 209.04314 143.2
[M]+ 188.06792 138.2
[M]- 188.06902 138.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe