CID 54379860

18225-56-4

Structural Information

Molecular Formula

C₅H₁₁BrO₂S

SMILES

CS(=O)(=O)CCCCBr

InChI

InChI=1S/C5H11BrO2S/c1-9(7,8)5-3-2-4-6/h2-5H2,1H3

InChIKey

UZDQBYJJIOXWMS-UHFFFAOYSA-N

Compound name

1-bromo-4-methylsulfonylbutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 213.96631 Da
Monoisotopic Mass: 1.1
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]+	214.97359	129.3
[M+Na]+	236.95553	141.7
[M-H]-	212.95903	133.0
[M+NH4]+	232.00013	152.4
[M+K]+	252.92947	130.7
[M+H-H2O]+	196.96357	130.6
[M+HCOO]-	258.96451	145.4
[M+CH3COO]-	272.98016	181.3
[M+Na-2H]-	234.94098	135.9
[M]+	213.96576	151.5
[M]-	213.96686	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe