CID 21826448

41713-63-7

Structural Information

Molecular Formula

C₈H₈BrNO₂S

SMILES

CN1C2=C(CS1(=O)=O)C=C(C=C2)Br

InChI

InChI=1S/C8H8BrNO2S/c1-10-8-3-2-7(9)4-6(8)5-13(10,11)12/h2-4H,5H2,1H3

InChIKey

ISRBBEYZNYCVDE-UHFFFAOYSA-N

Compound name

5-bromo-1-methyl-3H-2,1-benzothiazole 2,2-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 260.94592 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]+	261.95320	139.4
[M+Na]+	283.93514	142.5
[M+NH4]+	278.97974	145.9
[M+K]+	299.90908	141.3
[M-H]-	259.93864	139.3
[M+Na-2H]-	281.92059	142.7
[M]+	260.94537	139.1
[M]-	260.94647	139.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe