CID 2794799

690632-00-9

Structural Information

Molecular Formula

C₈H₆BrClO₃S

SMILES

C1COC2=C1C=C(C=C2S(=O)(=O)Cl)Br

InChI

InChI=1S/C8H6BrClO3S/c9-6-3-5-1-2-13-8(5)7(4-6)14(10,11)12/h3-4H,1-2H2

InChIKey

WDCSWTWTTAMPFJ-UHFFFAOYSA-N

Compound name

5-bromo-2,3-dihydro-1-benzofuran-7-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 113
Patents: 295.89096 Da
Monoisotopic Mass: 2.6
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]+	296.89824	146.9
[M+Na]+	318.88018	162.4
[M-H]-	294.88368	156.0
[M+NH4]+	313.92478	169.7
[M+K]+	334.85412	151.0
[M+H-H2O]+	278.88822	150.1
[M+HCOO]-	340.88916	158.4
[M+CH3COO]-	354.90481	190.8
[M+Na-2H]-	316.86563	154.0
[M]+	295.89041	171.1
[M]-	295.89151	171.1

Literature stripe

literature stripe

Patent stripe

patents stripe