CID 14100

3-anilinopropionitrile

Structural Information

Molecular Formula

C₉H₁₀N₂

SMILES

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

InChI

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

InChIKey

FENJKTQEFUPECW-UHFFFAOYSA-N

Compound name

3-anilinopropanenitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 1101
Patents: 146.0844 Da
Monoisotopic Mass: 2.0
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]+	147.091676	132.0
[M+Na]+	169.073618	140.7
[M-H]-	145.077124	134.9
[M+NH4]+	164.118223	150.8
[M+K]+	185.047558	137.6
[M+H-H2O]+	129.081660	119.5
[M+HCOO]-	191.082601	153.7
[M+CH3COO]-	205.098251	190.1
[M+Na-2H]-	167.059066	139.8
[M]+	146.08385142	126.1
[M]-	146.08494858	126.1

Literature stripe

literature stripe

Patent stripe

patents stripe