CID 12715730

2-amino-6-methanesulfonylbenzonitrile

Structural Information

Molecular Formula

C₈H₈N₂O₂S

SMILES

CS(=O)(=O)C1=CC=CC(=C1C#N)N

InChI

InChI=1S/C8H8N2O2S/c1-13(11,12)8-4-2-3-7(10)6(8)5-9/h2-4H,10H2,1H3

InChIKey

CGHHGGYHLKRULU-UHFFFAOYSA-N

Compound name

2-amino-6-methylsulfonylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 196.03065 Da
Monoisotopic Mass: 0.7
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]+	197.03793	138.5
[M+Na]+	219.01987	149.1
[M+NH4]+	214.06447	142.7
[M+K]+	234.99381	140.0
[M-H]-	195.02337	132.6
[M+Na-2H]-	217.00532	141.6
[M]+	196.03010	137.9
[M]-	196.03120	137.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe