CID 457594

10406-24-3

Structural Information

Molecular Formula

C₈H₈N₂

SMILES

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

InChI

InChI=1S/C8H8N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5,9H2

InChIKey

XFKPORAVEUOIRF-UHFFFAOYSA-N

Compound name

3-(aminomethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 949
Patents: 132.06874 Da
Monoisotopic Mass: 0.6
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	128.7
[M+Na]+	155.05796	138.7
[M-H]-	131.06146	131.8
[M+NH4]+	150.10256	148.1
[M+K]+	171.03190	135.6
[M+H-H2O]+	115.06600	116.8
[M+HCOO]-	177.06694	150.2
[M+CH3COO]-	191.08259	187.7
[M+Na-2H]-	153.04341	135.3
[M]+	132.06819	122.0
[M]-	132.06929	122.0

Literature stripe

literature stripe

Patent stripe

patents stripe