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]+ 187.09648 139.2
[M+Na]+ 209.07842 143.6
[M-H]- 185.08192 132.3
[M+NH4]+ 204.12302 161.6
[M+K]+ 225.05236 141.6
[M+H-H2O]+ 169.08646 136.6
[M+HCOO]- 231.08740 146.5
[M+CH3COO]- 245.10305 181.4
[M+Na-2H]- 207.06387 147.3
[M]+ 186.08865 138.5
[M]- 186.08975 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.