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]+ 180.10192 143.6
[M+Na]+ 202.08386 152.2
[M-H]- 178.08736 140.7
[M+NH4]+ 197.12846 167.1
[M+K]+ 218.05780 144.3
[M+H-H2O]+ 162.09190 134.6
[M+HCOO]- 224.09284 151.7
[M+CH3COO]- 238.10849 153.2
[M+Na-2H]- 200.06931 153.2
[M]+ 179.09409 138.8
[M]- 179.09519 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.