CID 138039641

2241129-63-3

Structural Information

Molecular Formula

C₈H₆BrClO₄S

SMILES

C1COC2=C(O1)C=C(C=C2Br)S(=O)(=O)Cl

InChI

InChI=1S/C8H6BrClO4S/c9-6-3-5(15(10,11)12)4-7-8(6)14-2-1-13-7/h3-4H,1-2H2

InChIKey

JKLRXFQLRIUFDQ-UHFFFAOYSA-N

Compound name

5-bromo-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 311.88586 Da
Monoisotopic Mass: 2.4
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]+	312.893136	144.8
[M+Na]+	334.875078	158.6
[M-H]-	310.878584	153.9
[M+NH4]+	329.919683	163.6
[M+K]+	350.849018	149.0
[M+H-H2O]+	294.883120	147.2
[M+HCOO]-	356.884061	153.6
[M+CH3COO]-	370.899711	193.5
[M+Na-2H]-	332.860526	154.5
[M]+	311.88531142	168.7
[M]-	311.88640858	168.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe