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

549
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

literature stripe

Patent stripe

patents stripe