CID 51000078

1049026-36-9

Structural Information

Molecular Formula

C₆H₃BrCl₂O₂S

SMILES

C1=C(C=C(C=C1Cl)Br)S(=O)(=O)Cl

InChI

InChI=1S/C6H3BrCl2O2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H

InChIKey

TVNXVTHWGFPUFR-UHFFFAOYSA-N

Compound name

3-bromo-5-chlorobenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 287.84143 Da
Monoisotopic Mass: 3.3
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]+	288.84871	134.5
[M+Na]+	310.83065	150.6
[M-H]-	286.83415	142.0
[M+NH4]+	305.87525	156.5
[M+K]+	326.80459	136.4
[M+H-H2O]+	270.83869	137.8
[M+HCOO]-	332.83963	142.9
[M+CH3COO]-	346.85528	189.7
[M+Na-2H]-	308.81610	141.4
[M]+	287.84088	158.0
[M]-	287.84198	158.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe