CID 51815

Malononitrile, (piperidinomethylene)-

Structural Information

Molecular Formula

C₉H₁₁N₃

SMILES

C1CCN(CC1)C=C(C#N)C#N

InChI

InChI=1S/C9H11N3/c10-6-9(7-11)8-12-4-2-1-3-5-12/h8H,1-5H2

InChIKey

IDMBBRCPKAVZMT-UHFFFAOYSA-N

Compound name

2-(piperidin-1-ylmethylidene)propanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 161.09529 Da
Monoisotopic Mass: 1.1
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]+	162.102566	145.5
[M+Na]+	184.084508	153.1
[M-H]-	160.088014	147.3
[M+NH4]+	179.129113	157.9
[M+K]+	200.058448	149.7
[M+H-H2O]+	144.092550	129.8
[M+HCOO]-	206.093491	154.7
[M+CH3COO]-	220.109141	211.3
[M+Na-2H]-	182.069956	147.4
[M]+	161.09474142	134.0
[M]-	161.09583858	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe