CID 122399

29504-89-0

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

2
Annotation Hits: 0
References: 45
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]+	183.185576	141.4
[M+Na]+	205.167518	147.8
[M-H]-	181.171024	141.4
[M+NH4]+	200.212123	159.4
[M+K]+	221.141458	146.2
[M+H-H2O]+	165.175560	129.3
[M+HCOO]-	227.176501	161.3
[M+CH3COO]-	241.192151	200.0
[M+Na-2H]-	203.152966	146.4
[M]+	182.17775142	138.8
[M]-	182.17884858	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe