CID 254842

3-amino-2-methylbenzonitrile

Structural Information

Molecular Formula

C₈H₈N₂

SMILES

CC1=C(C=CC=C1N)C#N

InChI

InChI=1S/C8H8N2/c1-6-7(5-9)3-2-4-8(6)10/h2-4H,10H2,1H3

InChIKey

BSMSSOYMWIEQKH-UHFFFAOYSA-N

Compound name

3-amino-2-methylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 112
Patents: 132.06874 Da
Monoisotopic Mass: 1.3
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	128.5
[M+Na]+	155.05796	139.2
[M-H]-	131.06146	132.0
[M+NH4]+	150.10256	148.2
[M+K]+	171.03190	136.4
[M+H-H2O]+	115.06600	116.8
[M+HCOO]-	177.06694	150.0
[M+CH3COO]-	191.08259	188.7
[M+Na-2H]-	153.04341	134.5
[M]+	132.06819	122.1
[M]-	132.06929	122.1

Literature stripe

literature stripe

Patent stripe

patents stripe