CID 101726895

5-oxobicyclo[2.2.2]octane-2-carbonitrile

Structural Information

Molecular Formula
C9H11NO
SMILES
C1CC2CC(=O)C1CC2C#N
InChI
InChI=1S/C9H11NO/c10-5-8-3-7-2-1-6(8)4-9(7)11/h6-8H,1-4H2
InChIKey
CCNAFPLTYYAUPO-UHFFFAOYSA-N
Compound name
5-oxobicyclo[2.2.2]octane-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

149.08406 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.09134 132.0
[M+Na]+ 172.07328 141.2
[M-H]- 148.07678 130.5
[M+NH4]+ 167.11788 155.8
[M+K]+ 188.04722 134.1
[M+H-H2O]+ 132.08132 122.9
[M+HCOO]- 194.08226 142.7
[M+CH3COO]- 208.09791 143.0
[M+Na-2H]- 170.05873 142.3
[M]+ 149.08351 127.8
[M]- 149.08461 127.8
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.