CID 2760311

3-(pentylamino)propanenitrile

Structural Information

Molecular Formula

C₈H₁₆N₂

SMILES

CCCCCNCCC#N

InChI

InChI=1S/C8H16N2/c1-2-3-4-7-10-8-5-6-9/h10H,2-5,7-8H2,1H3

InChIKey

USJGCZUFFGVFMY-UHFFFAOYSA-N

Compound name

3-(pentylamino)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 44
Patents: 140.13135 Da
Monoisotopic Mass: 1.3
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]+	141.138626	129.8
[M+Na]+	163.120568	137.2
[M-H]-	139.124074	130.2
[M+NH4]+	158.165173	149.2
[M+K]+	179.094508	136.4
[M+H-H2O]+	123.128610	118.2
[M+HCOO]-	185.129551	150.5
[M+CH3COO]-	199.145201	191.9
[M+Na-2H]-	161.106016	136.1
[M]+	140.13080142	126.1
[M]-	140.13189858	126.1

Literature stripe

literature stripe

Patent stripe

patents stripe