CID 10953491

3-piperidinecarbonitrile, 6-oxo-

Structural Information

Molecular Formula

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: 1
Patents: 124.06366 Da
Monoisotopic Mass: -0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	125.07094	123.0
[M+Na]+	147.05288	131.4
[M-H]-	123.05638	123.5
[M+NH4]+	142.09748	141.1
[M+K]+	163.02682	129.0
[M+H-H2O]+	107.06092	110.9
[M+HCOO]-	169.06186	138.8
[M+CH3COO]-	183.07751	180.5
[M+Na-2H]-	145.03833	128.6
[M]+	124.06311	112.9
[M]-	124.06421	112.9

Literature stripe

literature stripe

Patent stripe

patents stripe