CID 11400934

5-ethyl-1,3-dioxane-5-carboxylic acid

Structural Information

Molecular Formula
C7H12O4
SMILES
CCC1(COCOC1)C(=O)O
InChI
InChI=1S/C7H12O4/c1-2-7(6(8)9)3-10-5-11-4-7/h2-5H2,1H3,(H,8,9)
InChIKey
FVXGELAKGGRRIC-UHFFFAOYSA-N
Compound name
5-ethyl-1,3-dioxane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

160.07356 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.08084 132.7
[M+Na]+ 183.06278 142.4
[M+NH4]+ 178.10738 141.2
[M+K]+ 199.03672 137.4
[M-H]- 159.06628 135.2
[M+Na-2H]- 181.04823 137.0
[M]+ 160.07301 134.7
[M]- 160.07411 134.7
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