CID 137966039

4-(ethoxycarbonyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid

Structural Information

Molecular Formula
C11H16O5
SMILES
CCOC(=O)C12CC(C1)(OC2(C)C)C(=O)O
InChI
InChI=1S/C11H16O5/c1-4-15-8(14)10-5-11(6-10,7(12)13)16-9(10,2)3/h4-6H2,1-3H3,(H,12,13)
InChIKey
VSDUOEOJGIZQQF-UHFFFAOYSA-N
Compound name
4-ethoxycarbonyl-3,3-dimethyl-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.09978 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.10706 159.4
[M+Na]+ 251.08900 165.8
[M-H]- 227.09250 160.2
[M+NH4]+ 246.13360 181.5
[M+K]+ 267.06294 167.8
[M+H-H2O]+ 211.09704 155.6
[M+HCOO]- 273.09798 173.2
[M+CH3COO]- 287.11363 191.3
[M+Na-2H]- 249.07445 166.4
[M]+ 228.09923 176.2
[M]- 228.10033 176.2
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.