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

193
Patents

160.03717 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.04445 127.3
[M+Na]+ 183.02639 134.5
[M-H]- 159.02989 131.0
[M+NH4]+ 178.07099 146.5
[M+K]+ 199.00033 137.1
[M+H-H2O]+ 143.03443 123.2
[M+HCOO]- 205.03537 145.6
[M+CH3COO]- 219.05102 171.2
[M+Na-2H]- 181.01184 135.3
[M]+ 160.03662 127.3
[M]- 160.03772 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