CID 165940914

2703779-22-8

Structural Information

Molecular Formula

C₉H₉BrO₃S

SMILES

COC1=C(C=CC2=C1CCS2(=O)=O)Br

InChI

InChI=1S/C9H9BrO3S/c1-13-9-6-4-5-14(11,12)8(6)3-2-7(9)10/h2-3H,4-5H2,1H3

InChIKey

YHTGTAVTFLZMCO-UHFFFAOYSA-N

Compound name

5-bromo-4-methoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 275.9456 Da
Monoisotopic Mass: 1.9
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]+	276.95288	140.5
[M+Na]+	298.93482	155.8
[M-H]-	274.93832	149.0
[M+NH4]+	293.97942	166.3
[M+K]+	314.90876	144.7
[M+H-H2O]+	258.94286	143.1
[M+HCOO]-	320.94380	158.2
[M+CH3COO]-	334.95945	190.4
[M+Na-2H]-	296.92027	147.0
[M]+	275.94505	164.1
[M]-	275.94615	164.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe