CID 12502784

2-isopropyl-1,3-dioxane-5,5-dicarboxylic acid diethyl ester

Structural Information

Molecular Formula
C13H22O6
SMILES
CCOC(=O)C1(COC(OC1)C(C)C)C(=O)OCC
InChI
InChI=1S/C13H22O6/c1-5-16-11(14)13(12(15)17-6-2)7-18-10(9(3)4)19-8-13/h9-10H,5-8H2,1-4H3
InChIKey
IELCLUJNTNQUEW-UHFFFAOYSA-N
Compound name
diethyl 2-propan-2-yl-1,3-dioxane-5,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

274.14163 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.14891 161.9
[M+Na]+ 297.13085 166.2
[M-H]- 273.13435 165.9
[M+NH4]+ 292.17545 177.2
[M+K]+ 313.10479 169.7
[M+H-H2O]+ 257.13889 156.6
[M+HCOO]- 319.13983 177.7
[M+CH3COO]- 333.15548 197.6
[M+Na-2H]- 295.11630 164.5
[M]+ 274.14108 166.4
[M]- 274.14218 166.4
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