CID 82028

7528-78-1

Structural Information

Molecular Formula

C₉H₁₂N₄

SMILES

C(CN(CCC#N)CCC#N)C#N

InChI

InChI=1S/C9H12N4/c10-4-1-7-13(8-2-5-11)9-3-6-12/h1-3,7-9H2

InChIKey

FYYPYNRGACGNNN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1160
Patents: 176.1062 Da
Monoisotopic Mass: -0.7
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]+	177.11348	194.3
[M+Na]+	199.09542	198.1
[M+NH4]+	194.14002	192.7
[M+K]+	215.06936	189.1
[M-H]-	175.09892	184.7
[M+Na-2H]-	197.08087	190.0
[M]+	176.10565	191.0
[M]-	176.10675	191.0

Literature stripe

literature stripe

Patent stripe

patents stripe