CID 13157363

3-oxo-2h,3h,5h,6h,7h-cyclopenta[c]pyridine-4-carbonitrile

Structural Information

Molecular Formula
C9H8N2O
SMILES
C1CC2=CNC(=O)C(=C2C1)C#N
InChI
InChI=1S/C9H8N2O/c10-4-8-7-3-1-2-6(7)5-11-9(8)12/h5H,1-3H2,(H,11,12)
InChIKey
NJOAFTZTUXUNGW-UHFFFAOYSA-N
Compound name
3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.06366 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.070936 133.9
[M+Na]+ 183.052878 145.5
[M-H]- 159.056384 135.5
[M+NH4]+ 178.097483 153.5
[M+K]+ 199.026818 139.9
[M+H-H2O]+ 143.060920 121.5
[M+HCOO]- 205.061861 151.8
[M+CH3COO]- 219.077511 146.0
[M+Na-2H]- 181.038326 139.3
[M]+ 160.06311142 127.1
[M]- 160.06420858 127.1
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

No patent data available for this compound.