CID 16727898

Chembl231406

Structural Information

Molecular Formula

C₁₀H₆IN₃OS

SMILES

C1=CC(=CC=C1NC2=C(C(=O)NS2)C#N)I

InChI

InChI=1S/C10H6IN3OS/c11-6-1-3-7(4-2-6)13-10-8(5-12)9(15)14-16-10/h1-4,13H,(H,14,15)

InChIKey

IRKGFOFOVKBMHR-UHFFFAOYSA-N

Compound name

5-(4-iodoanilino)-3-oxo-1,2-thiazole-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 342.92764 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]+	343.93492	166.5
[M+Na]+	365.91686	171.8
[M-H]-	341.92036	164.4
[M+NH4]+	360.96146	178.3
[M+K]+	381.89080	171.4
[M+H-H2O]+	325.92490	150.2
[M+HCOO]-	387.92584	177.9
[M+CH3COO]-	401.94149	173.3
[M+Na-2H]-	363.90231	157.0
[M]+	342.92709	159.6
[M]-	342.92819	159.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.