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]+ 150.091336 132.0
[M+Na]+ 172.073278 141.2
[M-H]- 148.076784 130.5
[M+NH4]+ 167.117883 155.8
[M+K]+ 188.047218 134.1
[M+H-H2O]+ 132.081320 122.9
[M+HCOO]- 194.082261 142.7
[M+CH3COO]- 208.097911 143.0
[M+Na-2H]- 170.058726 142.3
[M]+ 149.08351142 127.8
[M]- 149.08460858 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.