CID 69444225

855997-37-4

Structural Information

Molecular Formula

C₉H₉BrO₂S

SMILES

C1CC2=C(C=C(C=C2)Br)S(=O)(=O)C1

InChI

InChI=1S/C9H9BrO2S/c10-8-4-3-7-2-1-5-13(11,12)9(7)6-8/h3-4,6H,1-2,5H2

InChIKey

DMJMKTQTDONYHP-UHFFFAOYSA-N

Compound name

7-bromo-3,4-dihydro-2H-thiochromene 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 259.95065 Da
Monoisotopic Mass: 2.2
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]+	260.95793	134.7
[M+Na]+	282.93987	148.1
[M-H]-	258.94337	142.5
[M+NH4]+	277.98447	159.1
[M+K]+	298.91381	136.7
[M+H-H2O]+	242.94791	136.7
[M+HCOO]-	304.94885	150.1
[M+CH3COO]-	318.96450	187.8
[M+Na-2H]-	280.92532	143.2
[M]+	259.95010	154.6
[M]-	259.95120	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe