CID 16702

3-aminobenzonitrile

Structural Information

Molecular Formula

C₇H₆N₂

SMILES

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

InChI

InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2

InChIKey

NJXPYZHXZZCTNI-UHFFFAOYSA-N

Compound name

3-aminobenzonitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 20
References: 6569
Patents: 118.0531 Da
Monoisotopic Mass: 1.1
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]+	119.060376	124.7
[M+Na]+	141.042318	135.1
[M-H]-	117.045824	128.0
[M+NH4]+	136.086923	144.6
[M+K]+	157.016258	132.3
[M+H-H2O]+	101.050360	113.0
[M+HCOO]-	163.051301	146.5
[M+CH3COO]-	177.066951	185.0
[M+Na-2H]-	139.027766	131.8
[M]+	118.05255142	117.6
[M]-	118.05364858	117.6

Literature stripe

literature stripe

Patent stripe

patents stripe