CID 24728950

898748-15-7

Structural Information

Molecular Formula

C₈H₃ClF₃NS

SMILES

C1=CC(=C2C(=C1)SC(=N2)Cl)C(F)(F)F

InChI

InChI=1S/C8H3ClF3NS/c9-7-13-6-4(8(10,11)12)2-1-3-5(6)14-7/h1-3H

InChIKey

MTDGCBQYEPMXDI-UHFFFAOYSA-N

Compound name

2-chloro-4-(trifluoromethyl)-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 236.96268 Da
Monoisotopic Mass: 4.2
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]+	237.969956	139.2
[M+Na]+	259.951898	153.2
[M-H]-	235.955404	140.1
[M+NH4]+	254.996503	160.8
[M+K]+	275.925838	147.4
[M+H-H2O]+	219.959940	132.3
[M+HCOO]-	281.960881	150.6
[M+CH3COO]-	295.976531	153.1
[M+Na-2H]-	257.937346	143.4
[M]+	236.96213142	141.7
[M]-	236.96322858	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe