CID 47551

3-((2-aminoethyl)amino)propiononitrile, n-(2-aminoethyl) derivative

Structural Information

Molecular Formula

C₇H₁₆N₄

SMILES

C(CN(CCN)CCN)C#N

InChI

InChI=1S/C7H16N4/c8-2-1-5-11(6-3-9)7-4-10/h1,3-7,9-10H2

InChIKey

YLFIKUFWZJZACZ-UHFFFAOYSA-N

Compound name

3-[bis(2-aminoethyl)amino]propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 156.1375 Da
Monoisotopic Mass: -1.9
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]+	157.14478	135.3
[M+Na]+	179.12672	141.3
[M-H]-	155.13022	135.9
[M+NH4]+	174.17132	153.3
[M+K]+	195.10066	141.8
[M+H-H2O]+	139.13476	122.5
[M+HCOO]-	201.13570	157.1
[M+CH3COO]-	215.15135	200.0
[M+Na-2H]-	177.11217	139.4
[M]+	156.13695	128.8
[M]-	156.13805	128.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe