CID 16727878

Chembl231489

Structural Information

Molecular Formula

C₁₀H₆FN₃OS

SMILES

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

InChI

InChI=1S/C10H6FN3OS/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

BEGIBQXMSJWGHQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 235.02156 Da
Monoisotopic Mass: 2.2
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]+	236.02884	152.5
[M+Na]+	258.01078	164.7
[M-H]-	234.01428	155.6
[M+NH4]+	253.05538	168.7
[M+K]+	273.98472	158.9
[M+H-H2O]+	218.01882	138.4
[M+HCOO]-	280.01976	167.8
[M+CH3COO]-	294.03541	163.5
[M+Na-2H]-	255.99623	153.8
[M]+	235.02101	146.9
[M]-	235.02211	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe