CID 64791

N-bromosaccharin

Structural Information

Molecular Formula

C₇H₄BrNO₃S

SMILES

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

InChI

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

InChIKey

QRADPXNAURXMSB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 570
Patents: 260.90952 Da
Monoisotopic Mass: 1.4
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	132.6
[M+Na]+	283.89874	149.0
[M-H]-	259.90224	140.1
[M+NH4]+	278.94334	157.7
[M+K]+	299.87268	137.8
[M+H-H2O]+	243.90678	135.0
[M+HCOO]-	305.90772	150.0
[M+CH3COO]-	319.92337	186.5
[M+Na-2H]-	281.88419	140.1
[M]+	260.90897	155.5
[M]-	260.91007	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe