CID 76307

2973-50-4

Structural Information

Molecular Formula

C₈H₈N₂

SMILES

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

InChI

InChI=1S/C8H8N2/c9-6-5-7-3-1-2-4-8(7)10/h1-4H,5,10H2

InChIKey

LMDPYYUISNUGGT-UHFFFAOYSA-N

Compound name

2-(2-aminophenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 525
Patents: 132.06874 Da
Monoisotopic Mass: 0.9
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]+	133.07602	129.9
[M+Na]+	155.05796	141.9
[M+NH4]+	150.10256	135.5
[M+K]+	171.03190	132.2
[M-H]-	131.06146	125.7
[M+Na-2H]-	153.04341	134.8
[M]+	132.06819	129.5
[M]-	132.06929	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe