CID 54379860

1-bromo-4-(methylsulfonyl)butane

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: 28
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	128.9
[M+Na]+	236.95553	129.9
[M+NH4]+	232.00013	133.2
[M+K]+	252.92947	129.8
[M-H]-	212.95903	126.5
[M+Na-2H]-	234.94098	129.8
[M]+	213.96576	127.5
[M]-	213.96686	127.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe