CID 137965980

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

Structural Information

Molecular Formula
C9H12O5
SMILES
CCOC(=O)C12CC(C1)(OC2)C(=O)O
InChI
InChI=1S/C9H12O5/c1-2-13-7(12)8-3-9(4-8,6(10)11)14-5-8/h2-5H2,1H3,(H,10,11)
InChIKey
WZOFQIRJDSVCNL-UHFFFAOYSA-N
Compound name
4-ethoxycarbonyl-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.06847 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.07575 149.3
[M+Na]+ 223.05769 154.6
[M-H]- 199.06119 149.8
[M+NH4]+ 218.10229 170.4
[M+K]+ 239.03163 157.6
[M+H-H2O]+ 183.06573 144.3
[M+HCOO]- 245.06667 164.1
[M+CH3COO]- 259.08232 184.5
[M+Na-2H]- 221.04314 156.7
[M]+ 200.06792 164.7
[M]- 200.06902 164.7
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.