CID 823894

2-azepan-2-ylidene-malononitrile

Structural Information

Molecular Formula

C₉H₁₁N₃

SMILES

C1CCC(=C(C#N)C#N)NCC1

InChI

InChI=1S/C9H11N3/c10-6-8(7-11)9-4-2-1-3-5-12-9/h12H,1-5H2

InChIKey

AKPRNTOIGGWQBN-UHFFFAOYSA-N

Compound name

2-(azepan-2-ylidene)propanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 161.09529 Da
Monoisotopic Mass: 1.2
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	144.2
[M+Na]+	184.084508	150.2
[M-H]-	160.088014	146.0
[M+NH4]+	179.129113	155.3
[M+K]+	200.058448	149.6
[M+H-H2O]+	144.092550	129.2
[M+HCOO]-	206.093491	152.2
[M+CH3COO]-	220.109141	210.7
[M+Na-2H]-	182.069956	145.6
[M]+	161.09474142	130.2
[M]-	161.09583858	130.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.