CID 91800297

1935226-28-0

Structural Information

Molecular Formula

C₈H₈BrClO₂S

SMILES

CCC1=C(C=CC(=C1)S(=O)(=O)Cl)Br

InChI

InChI=1S/C8H8BrClO2S/c1-2-6-5-7(13(10,11)12)3-4-8(6)9/h3-5H,2H2,1H3

InChIKey

VFVICIOMELGYIH-UHFFFAOYSA-N

Compound name

4-bromo-3-ethylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 281.91168 Da
Monoisotopic Mass: 3.4
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]+	282.918956	138.9
[M+Na]+	304.900898	153.8
[M-H]-	280.904404	146.5
[M+NH4]+	299.945503	160.7
[M+K]+	320.874838	140.3
[M+H-H2O]+	264.908940	141.0
[M+HCOO]-	326.909881	151.4
[M+CH3COO]-	340.925531	190.9
[M+Na-2H]-	302.886346	145.4
[M]+	281.91113142	162.6
[M]-	281.91222858	162.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe