CID 16724105

5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid

Structural Information

Molecular Formula
C6H8O5
SMILES
CC1(COC(=O)OC1)C(=O)O
InChI
InChI=1S/C6H8O5/c1-6(4(7)8)2-10-5(9)11-3-6/h2-3H2,1H3,(H,7,8)
InChIKey
VVVXQWXJTSMUBY-UHFFFAOYSA-N
Compound name
5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

192
Patents

160.03717 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.044446 127.3
[M+Na]+ 183.026388 134.5
[M-H]- 159.029894 131.0
[M+NH4]+ 178.070993 146.5
[M+K]+ 199.000328 137.1
[M+H-H2O]+ 143.034430 123.2
[M+HCOO]- 205.035371 145.6
[M+CH3COO]- 219.051021 171.2
[M+Na-2H]- 181.011836 135.3
[M]+ 160.03662142 127.3
[M]- 160.03771858 127.3
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