CID 23470366

2-bromo-4-nitrobenzene-1-sulfonyl chloride

Structural Information

Molecular Formula

C₆H₃BrClNO₄S

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])Br)S(=O)(=O)Cl

InChI

InChI=1S/C6H3BrClNO4S/c7-5-3-4(9(10)11)1-2-6(5)14(8,12)13/h1-3H

InChIKey

LPFIRAAVBJJUKL-UHFFFAOYSA-N

Compound name

2-bromo-4-nitrobenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 298.86548 Da
Monoisotopic Mass: 2.5
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]+	299.87276	139.9
[M+Na]+	321.85470	143.9
[M+NH4]+	316.89930	144.3
[M+K]+	337.82864	146.0
[M-H]-	297.85820	140.3
[M+Na-2H]-	319.84015	143.1
[M]+	298.86493	140.0
[M]-	298.86603	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe