CID 85557924

115540-65-3

Structural Information

Molecular Formula

C₇H₄BrNO₃S

SMILES

C1=CC2=C(C=C1Br)C=NS(=O)(=O)O2

InChI

InChI=1S/C7H4BrNO3S/c8-6-1-2-7-5(3-6)4-9-13(10,11)12-7/h1-4H

InChIKey

KFRCHYHGXSBVGV-UHFFFAOYSA-N

Compound name

6-bromo-1,2lambda6,3-benzoxathiazine 2,2-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 260.90952 Da
Monoisotopic Mass: 1.7
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]+	261.91680	129.4
[M+Na]+	283.89874	144.5
[M-H]-	259.90224	137.1
[M+NH4]+	278.94334	151.3
[M+K]+	299.87268	134.8
[M+H-H2O]+	243.90678	130.9
[M+HCOO]-	305.90772	145.2
[M+CH3COO]-	319.92337	146.1
[M+Na-2H]-	281.88419	140.7
[M]+	260.90897	152.3
[M]-	260.91007	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe