CID 21654332

4750-22-5

Structural Information

Molecular Formula

C₆H₃BrClNO₄S

SMILES

C1=CC(=C(C=C1S(=O)(=O)Cl)[N+](=O)[O-])Br

InChI

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

InChIKey

OHJQQLFBGSDTEY-UHFFFAOYSA-N

Compound name

4-bromo-3-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	140.7
[M+Na]+	321.85470	154.0
[M-H]-	297.85820	148.0
[M+NH4]+	316.89930	160.4
[M+K]+	337.82864	137.4
[M+H-H2O]+	281.86274	146.4
[M+HCOO]-	343.86368	154.7
[M+CH3COO]-	357.87933	186.2
[M+Na-2H]-	319.84015	149.5
[M]+	298.86493	162.5
[M]-	298.86603	162.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe