CID 170479

Einecs 255-275-1

Structural Information

Molecular Formula

C₇H₁₆N₄

SMILES

CC(C#N)NCCNCCN

InChI

InChI=1S/C7H16N4/c1-7(6-9)11-5-4-10-3-2-8/h7,10-11H,2-5,8H2,1H3

InChIKey

OSVDRMKFBHBNHF-UHFFFAOYSA-N

Compound name

2-[2-(2-aminoethylamino)ethylamino]propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 156.1375 Da
Monoisotopic Mass: -1.4
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	136.1
[M+Na]+	179.12672	141.6
[M-H]-	155.13022	135.8
[M+NH4]+	174.17132	153.6
[M+K]+	195.10066	141.6
[M+H-H2O]+	139.13476	123.5
[M+HCOO]-	201.13570	157.0
[M+CH3COO]-	215.15135	198.2
[M+Na-2H]-	177.11217	140.5
[M]+	156.13695	128.7
[M]-	156.13805	128.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe