CID 2060578

3-(cyclooctylamino)propionitrile

Structural Information

Molecular Formula

C₁₁H₂₀N₂

SMILES

C1CCCC(CCC1)NCCC#N

InChI

InChI=1S/C11H20N2/c12-9-6-10-13-11-7-4-2-1-3-5-8-11/h11,13H,1-8,10H2

InChIKey

PSEDZQTYVJRVRK-UHFFFAOYSA-N

Compound name

3-(cyclooctylamino)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 180.16264 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]+	181.16992	144.0
[M+Na]+	203.15186	148.1
[M-H]-	179.15536	145.3
[M+NH4]+	198.19646	152.0
[M+K]+	219.12580	147.8
[M+H-H2O]+	163.15990	137.8
[M+HCOO]-	225.16084	151.7
[M+CH3COO]-	239.17649	228.0
[M+Na-2H]-	201.13731	144.6
[M]+	180.16209	139.8
[M]-	180.16319	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe