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]+ 161.07094 133.9
[M+Na]+ 183.05288 145.5
[M-H]- 159.05638 135.5
[M+NH4]+ 178.09748 153.5
[M+K]+ 199.02682 139.9
[M+H-H2O]+ 143.06092 121.5
[M+HCOO]- 205.06186 151.8
[M+CH3COO]- 219.07751 146.0
[M+Na-2H]- 181.03833 139.3
[M]+ 160.06311 127.1
[M]- 160.06421 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.