CID 118510

3-[(3-pyridinylmethyl)amino]propanenitrile

Structural Information

Molecular Formula

C₉H₁₁N₃

SMILES

C1=CC(=CN=C1)CNCCC#N

InChI

InChI=1S/C9H11N3/c10-4-2-6-12-8-9-3-1-5-11-7-9/h1,3,5,7,12H,2,6,8H2

InChIKey

QLXCYILNQJKHLM-UHFFFAOYSA-N

Compound name

3-(pyridin-3-ylmethylamino)propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 152
Patents: 161.09529 Da
Monoisotopic Mass: 0.1
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]+	162.10257	133.7
[M+Na]+	184.08451	142.0
[M-H]-	160.08801	135.0
[M+NH4]+	179.12911	150.6
[M+K]+	200.05845	139.2
[M+H-H2O]+	144.09255	120.0
[M+HCOO]-	206.09349	154.1
[M+CH3COO]-	220.10914	192.5
[M+Na-2H]-	182.06996	141.6
[M]+	161.09474	128.2
[M]-	161.09584	128.2

Literature stripe

literature stripe

Patent stripe

patents stripe