CID 155821246

2445749-81-3

Structural Information

Molecular Formula
C9H14O4
SMILES
C1C[C@@H]2[C@H](C[C@H]1[C@@H]([C@@H]2O)O)C(=O)O
InChI
InChI=1S/C9H14O4/c10-7-4-1-2-5(8(7)11)6(3-4)9(12)13/h4-8,10-11H,1-3H2,(H,12,13)/t4-,5+,6-,7-,8+/m0/s1
InChIKey
XNXBKWKXCWLFCI-GWVFRZDISA-N
Compound name
(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.2]octane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.0892 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.096476 139.2
[M+Na]+ 209.078418 143.6
[M-H]- 185.081924 132.3
[M+NH4]+ 204.123023 161.6
[M+K]+ 225.052358 141.6
[M+H-H2O]+ 169.086460 136.6
[M+HCOO]- 231.087401 146.5
[M+CH3COO]- 245.103051 181.4
[M+Na-2H]- 207.063866 147.3
[M]+ 186.08865142 138.5
[M]- 186.08974858 138.5
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.