CID 43167539

112819-26-8

Structural Information

Molecular Formula

C₉H₇BrO₃S

SMILES

C1CS(=O)(=O)C2=C(C1=O)C=C(C=C2)Br

InChI

InChI=1S/C9H7BrO3S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5H,3-4H2

InChIKey

ZIDGASJWZBLPDL-UHFFFAOYSA-N

Compound name

6-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 273.92993 Da
Monoisotopic Mass: 1.3
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]+	274.93721	135.0
[M+Na]+	296.91915	138.7
[M+NH4]+	291.96375	141.6
[M+K]+	312.89309	136.1
[M-H]-	272.92265	135.6
[M+Na-2H]-	294.90460	139.5
[M]+	273.92938	135.1
[M]-	273.93048	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe