CID 165771112

3-(1,3-dioxan-4-yl)propanoicacid

Structural Information

Molecular Formula
C7H12O4
SMILES
C1COCOC1CCC(=O)O
InChI
InChI=1S/C7H12O4/c8-7(9)2-1-6-3-4-10-5-11-6/h6H,1-5H2,(H,8,9)
InChIKey
QLSLIMCCBKKAMD-UHFFFAOYSA-N
Compound name
3-(1,3-dioxan-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 132.8
[M+Na]+ 183.06278 142.4
[M+NH4]+ 178.10738 139.9
[M+K]+ 199.03672 139.1
[M-H]- 159.06628 135.4
[M+Na-2H]- 181.04823 135.5
[M]+ 160.07301 134.6
[M]- 160.07411 134.6
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.