CID 21845918

3-amino-5-methylbenzonitrile

Structural Information

Molecular Formula

C₈H₈N₂

SMILES

CC1=CC(=CC(=C1)N)C#N

InChI

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

InChIKey

UNPIGVYJSNRGBR-UHFFFAOYSA-N

Compound name

3-amino-5-methylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 126
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	128.7
[M+Na]+	155.05796	141.0
[M+NH4]+	150.10256	134.3
[M+K]+	171.03190	131.6
[M-H]-	131.06146	124.5
[M+Na-2H]-	153.04341	133.5
[M]+	132.06819	128.4
[M]-	132.06929	128.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe