CID 573950

3-(tert-octylamino)propionitrile

Structural Information

Molecular Formula

C₁₁H₂₂N₂

SMILES

CC(C)(C)CC(C)(C)NCCC#N

InChI

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

InChIKey

NJRROXHFUFARLU-UHFFFAOYSA-N

Compound name

3-(2,4,4-trimethylpentan-2-ylamino)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 182.1783 Da
Monoisotopic Mass: 2.2
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]+	183.185576	148.6
[M+Na]+	205.167518	155.6
[M-H]-	181.171024	149.3
[M+NH4]+	200.212123	166.8
[M+K]+	221.141458	155.1
[M+H-H2O]+	165.175560	137.7
[M+HCOO]-	227.176501	165.6
[M+CH3COO]-	241.192151	200.1
[M+Na-2H]-	203.152966	154.0
[M]+	182.17775142	144.8
[M]-	182.17884858	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe