CID 20130379

1159826-34-2

Structural Information

Molecular Formula

C₉H₁₀N₂

SMILES

C1=CC=C(C(=C1)CCN)C#N

InChI

InChI=1S/C9H10N2/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-6,10H2

InChIKey

KXTMEODRUCUIJI-UHFFFAOYSA-N

Compound name

2-(2-aminoethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 146.0844 Da
Monoisotopic Mass: 1.2
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]+	147.09168	132.7
[M+Na]+	169.07362	142.2
[M-H]-	145.07712	135.6
[M+NH4]+	164.11822	151.6
[M+K]+	185.04756	139.0
[M+H-H2O]+	129.08166	120.5
[M+HCOO]-	191.08260	153.8
[M+CH3COO]-	205.09825	190.5
[M+Na-2H]-	167.05907	138.8
[M]+	146.08385	126.2
[M]-	146.08495	126.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe