CID 3080109

5-endo-(ethoxycarbonyl)endothall anhydride

Structural Information

Molecular Formula
C11H12O6
SMILES
CCOC(=O)[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H]1O2)C(=O)OC3=O
InChI
InChI=1S/C11H12O6/c1-2-15-9(12)4-3-5-6-7(8(4)16-5)11(14)17-10(6)13/h4-8H,2-3H2,1H3/t4-,5-,6-,7-,8+/m1/s1
InChIKey
ZIYLSFYPPOEDQP-PVFLNQBWSA-N
Compound name
ethyl (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.06339 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07067 149.0
[M+Na]+ 263.05261 157.7
[M-H]- 239.05611 154.6
[M+NH4]+ 258.09721 171.9
[M+K]+ 279.02655 158.6
[M+H-H2O]+ 223.06065 148.1
[M+HCOO]- 285.06159 167.3
[M+CH3COO]- 299.07724 191.6
[M+Na-2H]- 261.03806 150.6
[M]+ 240.06284 154.3
[M]- 240.06394 154.3
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.