CID 8063362

N-iodosaccharin

Structural Information

Molecular Formula

C₇H₄INO₃S

SMILES

C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)I

InChI

InChI=1S/C7H4INO3S/c8-9-7(10)5-3-1-2-4-6(5)13(9,11)12/h1-4H

InChIKey

XQKQROJYWLWDMP-UHFFFAOYSA-N

Compound name

2-iodo-1,1-dioxo-1,2-benzothiazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 252
Patents: 308.89566 Da
Monoisotopic Mass: 1.3
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]+	309.90294	138.5
[M+Na]+	331.88488	144.1
[M-H]-	307.88838	136.1
[M+NH4]+	326.92948	157.1
[M+K]+	347.85882	147.0
[M+H-H2O]+	291.89292	130.7
[M+HCOO]-	353.89386	152.7
[M+CH3COO]-	367.90951	187.7
[M+Na-2H]-	329.87033	132.2
[M]+	308.89511	140.0
[M]-	308.89621	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe