CID 486334

Chembl53893

Structural Information

Molecular Formula

C₁₄H₁₂N₂OS

SMILES

CC1=CC(=CC=C1)S(=O)C2=CC=CC(=C2C#N)N

InChI

InChI=1S/C14H12N2OS/c1-10-4-2-5-11(8-10)18(17)14-7-3-6-13(16)12(14)9-15/h2-8H,16H2,1H3

InChIKey

VIFDNSNSPURBMX-UHFFFAOYSA-N

Compound name

2-amino-6-(3-methylphenyl)sulfinylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 256.06705 Da
Monoisotopic Mass: 2.7
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]+	257.074326	165.9
[M+Na]+	279.056268	176.9
[M-H]-	255.059774	172.0
[M+NH4]+	274.100873	181.3
[M+K]+	295.030208	171.0
[M+H-H2O]+	239.064310	152.6
[M+HCOO]-	301.065251	181.1
[M+CH3COO]-	315.080901	207.4
[M+Na-2H]-	277.041716	166.3
[M]+	256.06650142	161.4
[M]-	256.06759858	161.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.