CID 86706165

5,5-dimethyl-1,4-dioxane-2-carboxylic acid

Structural Information

Molecular Formula
C7H12O4
SMILES
CC1(COC(CO1)C(=O)O)C
InChI
InChI=1S/C7H12O4/c1-7(2)4-10-5(3-11-7)6(8)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKey
NHTBHQKOBPEMDC-UHFFFAOYSA-N
Compound name
5,5-dimethyl-1,4-dioxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

160.07356 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.08084 130.9
[M+Na]+ 183.06278 137.5
[M-H]- 159.06628 134.4
[M+NH4]+ 178.10738 150.3
[M+K]+ 199.03672 139.9
[M+H-H2O]+ 143.07082 126.7
[M+HCOO]- 205.07176 148.5
[M+CH3COO]- 219.08741 172.9
[M+Na-2H]- 181.04823 138.2
[M]+ 160.07301 130.4
[M]- 160.07411 130.4
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