CID 5230755

1,4-dioxane-2-carboxylic acid

Structural Information

Molecular Formula
C5H8O4
SMILES
C1COC(CO1)C(=O)O
InChI
InChI=1S/C5H8O4/c6-5(7)4-3-8-1-2-9-4/h4H,1-3H2,(H,6,7)
InChIKey
VGBAYGFELCUXBS-UHFFFAOYSA-N
Compound name
1,4-dioxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

577
Patents

132.04225 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.04953 123.2
[M+Na]+ 155.03147 128.8
[M-H]- 131.03497 126.4
[M+NH4]+ 150.07607 141.3
[M+K]+ 171.00541 131.4
[M+H-H2O]+ 115.03951 118.2
[M+HCOO]- 177.04045 141.5
[M+CH3COO]- 191.05610 166.0
[M+Na-2H]- 153.01692 130.9
[M]+ 132.04170 121.2
[M]- 132.04280 121.2
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

No patent data available for this compound.