CID 486341

Chembl55758

Structural Information

Molecular Formula

C₁₄H₉N₃OS

SMILES

C1=CC(=C(C(=C1)S(=O)C2=CC=C(C=C2)C#N)C#N)N

InChI

InChI=1S/C14H9N3OS/c15-8-10-4-6-11(7-5-10)19(18)14-3-1-2-13(17)12(14)9-16/h1-7H,17H2

InChIKey

IJIBSFGQKDYTDK-UHFFFAOYSA-N

Compound name

2-amino-6-(4-cyanophenyl)sulfinylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 267.04663 Da
Monoisotopic Mass: 2.0
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]+	268.05391	181.1
[M+Na]+	290.03585	192.0
[M-H]-	266.03935	186.3
[M+NH4]+	285.08045	191.9
[M+K]+	306.00979	186.4
[M+H-H2O]+	250.04389	165.3
[M+HCOO]-	312.04483	189.9
[M+CH3COO]-	326.06048	187.4
[M+Na-2H]-	288.02130	179.3
[M]+	267.04608	173.1
[M]-	267.04718	173.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.