CID 121320686

1923784-04-6

Structural Information

Molecular Formula

C₉H₉Br₂NO₃S

SMILES

CCS(=O)(=O)C1=C(N=CC(=C1)Br)C(=O)CBr

InChI

InChI=1S/C9H9Br2NO3S/c1-2-16(14,15)8-3-6(11)5-12-9(8)7(13)4-10/h3,5H,2,4H2,1H3

InChIKey

TVUBOHXSJGDWDY-UHFFFAOYSA-N

Compound name

2-bromo-1-(5-bromo-3-ethylsulfonylpyridin-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 368.867 Da
Monoisotopic Mass: 2.0
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]+	369.87428	138.0
[M+Na]+	391.85622	150.2
[M-H]-	367.85972	144.4
[M+NH4]+	386.90082	154.8
[M+K]+	407.83016	133.9
[M+H-H2O]+	351.86426	146.2
[M+HCOO]-	413.86520	148.9
[M+CH3COO]-	427.88085	210.0
[M+Na-2H]-	389.84167	144.4
[M]+	368.86645	175.4
[M]-	368.86755	175.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe