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

32
Patents

179.09464 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.101916 145.8
[M+Na]+ 202.083858 155.0
[M-H]- 178.087364 143.0
[M+NH4]+ 197.128463 170.9
[M+K]+ 218.057798 146.2
[M+H-H2O]+ 162.091900 136.7
[M+HCOO]- 224.092841 153.9
[M+CH3COO]- 238.108491 155.5
[M+Na-2H]- 200.069306 156.7
[M]+ 179.09409142 141.2
[M]- 179.09518858 141.2
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