CID 14172838

Bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid

Structural Information

Molecular Formula
C12H12O8
SMILES
C1=CC2C(C(C1C(C2C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C12H12O8/c13-9(14)5-3-1-2-4(7(5)11(17)18)8(12(19)20)6(3)10(15)16/h1-8H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKey
BKDVBBSUAGJUBA-UHFFFAOYSA-N
Compound name
bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5455
Patents

284.05322 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.06050 156.8
[M+Na]+ 307.04244 160.2
[M-H]- 283.04594 148.4
[M+NH4]+ 302.08704 173.8
[M+K]+ 323.01638 159.9
[M+H-H2O]+ 267.05048 154.5
[M+HCOO]- 329.05142 160.9
[M+CH3COO]- 343.06707 199.3
[M+Na-2H]- 305.02789 161.1
[M]+ 284.05267 159.2
[M]- 284.05377 159.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe