CID 46318455

946418-98-0

Structural Information

Molecular Formula

C₉H₆ClFN₂S

SMILES

C1=CC(=CC=C1CC2=NSC(=N2)Cl)F

InChI

InChI=1S/C9H6ClFN2S/c10-9-12-8(13-14-9)5-6-1-3-7(11)4-2-6/h1-4H,5H2

InChIKey

RAIOGYGCVOVRIV-UHFFFAOYSA-N

Compound name

5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 227.99243 Da
Monoisotopic Mass: 3.8
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]+	228.99971	141.7
[M+Na]+	250.98165	153.8
[M-H]-	226.98515	145.5
[M+NH4]+	246.02625	160.9
[M+K]+	266.95559	148.3
[M+H-H2O]+	210.98969	134.3
[M+HCOO]-	272.99063	155.3
[M+CH3COO]-	287.00628	155.3
[M+Na-2H]-	248.96710	143.9
[M]+	227.99188	144.9
[M]-	227.99298	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe