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

33
Patents

160.07356 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.080836 131.8
[M+Na]+ 183.062778 137.4
[M-H]- 159.066284 134.9
[M+NH4]+ 178.107383 150.8
[M+K]+ 199.036718 139.8
[M+H-H2O]+ 143.070820 127.3
[M+HCOO]- 205.071761 149.4
[M+CH3COO]- 219.087411 171.7
[M+Na-2H]- 181.048226 139.7
[M]+ 160.07301142 130.9
[M]- 160.07410858 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