CID 241862

7248-71-7

Structural Information

Molecular Formula

C₉H₈BrNO₃S

SMILES

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

InChI

InChI=1S/C9H8BrNO3S/c10-5-6-11-9(12)7-3-1-2-4-8(7)15(11,13)14/h1-4H,5-6H2

InChIKey

OMJAARPWSSQDRF-UHFFFAOYSA-N

Compound name

2-(2-bromoethyl)-1,1-dioxo-1,2-benzothiazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 288.94083 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]+	289.94811	146.6
[M+Na]+	311.93005	149.1
[M+NH4]+	306.97465	152.2
[M+K]+	327.90399	148.0
[M-H]-	287.93355	145.8
[M+Na-2H]-	309.91550	149.1
[M]+	288.94028	146.0
[M]-	288.94138	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe