CID 607709

Bicyclo[2.2.2]octane-1,4-dicarboxylic acid

Structural Information

Molecular Formula
C10H14O4
SMILES
C1CC2(CCC1(CC2)C(=O)O)C(=O)O
InChI
InChI=1S/C10H14O4/c11-7(12)9-1-2-10(5-3-9,6-4-9)8(13)14/h1-6H2,(H,11,12)(H,13,14)
InChIKey
KVOACUMJSXEJQT-UHFFFAOYSA-N
Compound name
bicyclo[2.2.2]octane-1,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

389
Patents

198.0892 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.096476 145.9
[M+Na]+ 221.078418 150.0
[M-H]- 197.081924 139.8
[M+NH4]+ 216.123023 171.4
[M+K]+ 237.052358 147.9
[M+H-H2O]+ 181.086460 142.7
[M+HCOO]- 243.087401 153.4
[M+CH3COO]- 257.103051 182.4
[M+Na-2H]- 219.063866 156.4
[M]+ 198.08865142 145.5
[M]- 198.08974858 145.5
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