CID 99771197

N-(trifluoromethylthio)saccharin

Structural Information

Molecular Formula

C₈H₄F₃NO₃S₂

SMILES

C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)SC(F)(F)F

InChI

InChI=1S/C8H4F3NO3S2/c9-8(10,11)16-12-7(13)5-3-1-2-4-6(5)17(12,14)15/h1-4H

InChIKey

KNDYXRJLEZMPBC-UHFFFAOYSA-N

Compound name

1,1-dioxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 33
Patents: 282.95847 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]+	283.96575	160.8
[M+Na]+	305.94769	168.1
[M+NH4]+	300.99229	167.1
[M+K]+	321.92163	160.5
[M-H]-	281.95119	156.2
[M+Na-2H]-	303.93314	162.6
[M]+	282.95792	161.2
[M]-	282.95902	161.2

Literature stripe

literature stripe

Patent stripe

patents stripe