CID 43082764

4-[(2-cyanoethyl)amino]benzonitrile

Structural Information

Molecular Formula

C₁₀H₉N₃

SMILES

C1=CC(=CC=C1C#N)NCCC#N

InChI

InChI=1S/C10H9N3/c11-6-1-7-13-10-4-2-9(8-12)3-5-10/h2-5,13H,1,7H2

InChIKey

RZBNTVICQQJVQH-UHFFFAOYSA-N

Compound name

4-(2-cyanoethylamino)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 171.07965 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]+	172.08693	151.2
[M+Na]+	194.06887	160.4
[M-H]-	170.07237	154.4
[M+NH4]+	189.11347	164.2
[M+K]+	210.04281	156.9
[M+H-H2O]+	154.07691	136.0
[M+HCOO]-	216.07785	164.8
[M+CH3COO]-	230.09350	215.2
[M+Na-2H]-	192.05432	154.5
[M]+	171.07910	142.8
[M]-	171.08020	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe