CID 3782180

4-oxopiperidine-3-carbonitrile hydrochloride

Structural Information

Molecular Formula
C6H8N2O
SMILES
C1CNCC(C1=O)C#N
InChI
InChI=1S/C6H8N2O/c7-3-5-4-8-2-1-6(5)9/h5,8H,1-2,4H2
InChIKey
OSRLEVNOSVHSQN-UHFFFAOYSA-N
Compound name
4-oxopiperidine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

124.06366 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.070936 123.0
[M+Na]+ 147.052878 131.4
[M-H]- 123.056384 123.5
[M+NH4]+ 142.097483 141.1
[M+K]+ 163.026818 129.0
[M+H-H2O]+ 107.060920 110.9
[M+HCOO]- 169.061861 138.8
[M+CH3COO]- 183.077511 180.5
[M+Na-2H]- 145.038326 128.6
[M]+ 124.06311142 112.9
[M]- 124.06420858 112.9
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

patents stripe