CID 122399

3-(octylamino)propionitrile

Structural Information

Molecular Formula

C₁₁H₂₂N₂

SMILES

CCCCCCCCNCCC#N

InChI

InChI=1S/C11H22N2/c1-2-3-4-5-6-7-10-13-11-8-9-12/h13H,2-8,10-11H2,1H3

InChIKey

AFXXFNVAHYRPIZ-UHFFFAOYSA-N

Compound name

3-(octylamino)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 182.1783 Da
Monoisotopic Mass: 2.9
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]+	183.18558	145.7
[M+Na]+	205.16752	154.4
[M+NH4]+	200.21212	149.9
[M+K]+	221.14146	144.3
[M-H]-	181.17102	139.1
[M+Na-2H]-	203.15297	146.8
[M]+	182.17775	144.0
[M]-	182.17885	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe