CID 10953491

22584-95-8

Structural Information

Molecular Formula
C6H8N2O
SMILES
C1CC(=O)NCC1C#N
InChI
InChI=1S/C6H8N2O/c7-3-5-1-2-6(9)8-4-5/h5H,1-2,4H2,(H,8,9)
InChIKey
FXTGTOXQIWOZCB-UHFFFAOYSA-N
Compound name
6-oxopiperidine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

124.06366 Da
Monoisotopic Mass

-0.7
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

literature stripe

Patent stripe

patents stripe