CID 76372

2-(phenylamino)acetonitrile

Structural Information

Molecular Formula

C₈H₈N₂

SMILES

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

InChI

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

InChIKey

KAXCEFLQAYFJKV-UHFFFAOYSA-N

Compound name

2-anilinoacetonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 8
References: 453
Patents: 132.06874 Da
Monoisotopic Mass: 1.7
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]+	133.07602	128.0
[M+Na]+	155.05796	137.1
[M-H]-	131.06146	131.2
[M+NH4]+	150.10256	147.3
[M+K]+	171.03190	134.3
[M+H-H2O]+	115.06600	115.8
[M+HCOO]-	177.06694	150.0
[M+CH3COO]-	191.08259	187.4
[M+Na-2H]-	153.04341	136.3
[M]+	132.06819	121.8
[M]-	132.06929	121.8

Literature stripe

literature stripe

Patent stripe

patents stripe