CID 486324

Chembl54698

Structural Information

Molecular Formula

C₁₃H₈Cl₂N₂S

SMILES

C1=CC(=C(C(=C1)SC2=C(C=CC(=C2)Cl)Cl)C#N)N

InChI

InChI=1S/C13H8Cl2N2S/c14-8-4-5-10(15)13(6-8)18-12-3-1-2-11(17)9(12)7-16/h1-6H,17H2

InChIKey

LBFBNYQFFVTEOH-UHFFFAOYSA-N

Compound name

2-amino-6-(2,5-dichlorophenyl)sulfanylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 293.97852 Da
Monoisotopic Mass: 4.8
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]+	294.98580	168.7
[M+Na]+	316.96774	182.2
[M-H]-	292.97124	174.6
[M+NH4]+	312.01234	184.5
[M+K]+	332.94168	173.5
[M+H-H2O]+	276.97578	157.8
[M+HCOO]-	338.97672	176.4
[M+CH3COO]-	352.99237	179.3
[M+Na-2H]-	314.95319	169.1
[M]+	293.97797	167.3
[M]-	293.97907	167.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.