CID 3600093

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

Structural Information

Molecular Formula
C10H13NO2
SMILES
C1CC2(CCC1(CC2)C#N)C(=O)O
InChI
InChI=1S/C10H13NO2/c11-7-9-1-4-10(5-2-9,6-3-9)8(12)13/h1-6H2,(H,12,13)
InChIKey
ONXKUOTWYIGFMY-UHFFFAOYSA-N
Compound name
4-cyanobicyclo[2.2.2]octane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

179.09464 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.10192 147.3
[M+Na]+ 202.08386 155.5
[M+NH4]+ 197.12846 156.0
[M+K]+ 218.05780 143.1
[M-H]- 178.08736 137.8
[M+Na-2H]- 200.06931 145.1
[M]+ 179.09409 145.1
[M]- 179.09519 145.1
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

patents stripe