CID 486331

Chembl55007

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₂S

SMILES

COC1=CC(=CC=C1)S(=O)C2=CC=CC(=C2C#N)N

InChI

InChI=1S/C14H12N2O2S/c1-18-10-4-2-5-11(8-10)19(17)14-7-3-6-13(16)12(14)9-15/h2-8H,16H2,1H3

InChIKey

DTAPEXKJTDIXLQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 3
Patents: 272.06195 Da
Monoisotopic Mass: 2.3
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]+	273.06923	168.6
[M+Na]+	295.05117	179.3
[M-H]-	271.05467	174.6
[M+NH4]+	290.09577	183.3
[M+K]+	311.02511	174.1
[M+H-H2O]+	255.05921	155.0
[M+HCOO]-	317.06015	184.0
[M+CH3COO]-	331.07580	209.3
[M+Na-2H]-	293.03662	169.1
[M]+	272.06140	165.3
[M]-	272.06250	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe