CID 12560136

4-hydroxybicyclo[2.2.2]octane-1-carboxylic acid

Structural Information

Molecular Formula
C9H14O3
SMILES
C1CC2(CCC1(CC2)C(=O)O)O
InChI
InChI=1S/C9H14O3/c10-7(11)8-1-4-9(12,5-2-8)6-3-8/h12H,1-6H2,(H,10,11)
InChIKey
LXQJPKMORWPZGM-UHFFFAOYSA-N
Compound name
4-hydroxybicyclo[2.2.2]octane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

130
Patents

170.0943 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.101576 139.7
[M+Na]+ 193.083518 144.4
[M-H]- 169.087024 134.0
[M+NH4]+ 188.128123 166.6
[M+K]+ 209.057458 141.9
[M+H-H2O]+ 153.091560 136.3
[M+HCOO]- 215.092501 148.3
[M+CH3COO]- 229.108151 149.8
[M+Na-2H]- 191.068966 151.5
[M]+ 170.09375142 138.8
[M]- 170.09484858 138.8
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