CID 131496921

2090155-89-6

Structural Information

Molecular Formula

C₇H₆BrNO₂S

SMILES

C1C2=C(C=CC=C2Br)NS1(=O)=O

InChI

InChI=1S/C7H6BrNO2S/c8-6-2-1-3-7-5(6)4-12(10,11)9-7/h1-3,9H,4H2

InChIKey

WOJQVZAREJXLQZ-UHFFFAOYSA-N

Compound name

4-bromo-1,3-dihydro-2,1-benzothiazole 2,2-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 246.93027 Da
Monoisotopic Mass: 1.2
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]+	247.93755	135.9
[M+Na]+	269.91949	138.4
[M+NH4]+	264.96409	142.2
[M+K]+	285.89343	137.5
[M-H]-	245.92299	135.3
[M+Na-2H]-	267.90494	139.1
[M]+	246.92972	135.4
[M]-	246.93082	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe