CID 10540996

6-bromosaccharine

Structural Information

Molecular Formula

C₇H₄BrNO₃S

SMILES

C1=CC2=C(C=C1Br)S(=O)(=O)NC2=O

InChI

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

InChIKey

CNDPIUXFHSMKMG-UHFFFAOYSA-N

Compound name

6-bromo-1,1-dioxo-1,2-benzothiazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 124
Patents: 260.90952 Da
Monoisotopic Mass: 1.6
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	138.6
[M+Na]+	283.89874	141.0
[M+NH4]+	278.94334	144.1
[M+K]+	299.87268	140.5
[M-H]-	259.90224	137.3
[M+Na-2H]-	281.88419	141.0
[M]+	260.90897	137.7
[M]-	260.91007	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe