CID 132327918

2-cyanobicyclo[2.2.2]octane-2-carboxylic acid

Structural Information

Molecular Formula
C10H13NO2
SMILES
C1CC2CCC1CC2(C#N)C(=O)O
InChI
InChI=1S/C10H13NO2/c11-6-10(9(12)13)5-7-1-3-8(10)4-2-7/h7-8H,1-5H2,(H,12,13)
InChIKey
ULXPHEADJMDPAK-UHFFFAOYSA-N
Compound name
2-cyanobicyclo[2.2.2]octane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.09464 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.101916 143.6
[M+Na]+ 202.083858 152.2
[M-H]- 178.087364 140.7
[M+NH4]+ 197.128463 167.1
[M+K]+ 218.057798 144.3
[M+H-H2O]+ 162.091900 134.6
[M+HCOO]- 224.092841 151.7
[M+CH3COO]- 238.108491 153.2
[M+Na-2H]- 200.069306 153.2
[M]+ 179.09409142 138.8
[M]- 179.09518858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.