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

20
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 131.8
[M+Na]+ 183.06278 137.4
[M-H]- 159.06628 134.9
[M+NH4]+ 178.10738 150.8
[M+K]+ 199.03672 139.8
[M+H-H2O]+ 143.07082 127.3
[M+HCOO]- 205.07176 149.4
[M+CH3COO]- 219.08741 171.7
[M+Na-2H]- 181.04823 139.7
[M]+ 160.07301 130.9
[M]- 160.07411 130.9
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