CID 165604524

1-bromo-3-methanesulfonylbutane

Structural Information

Molecular Formula

C₅H₁₁BrO₂S

SMILES

CC(CCBr)S(=O)(=O)C

InChI

InChI=1S/C5H11BrO2S/c1-5(3-4-6)9(2,7)8/h5H,3-4H2,1-2H3

InChIKey

WDJWSCLFJGZCQR-UHFFFAOYSA-N

Compound name

1-bromo-3-methylsulfonylbutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 213.96631 Da
Monoisotopic Mass: 1.2
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]+	214.97359	127.5
[M+Na]+	236.95553	128.2
[M+NH4]+	232.00013	131.7
[M+K]+	252.92947	128.9
[M-H]-	212.95903	125.0
[M+Na-2H]-	234.94098	128.2
[M]+	213.96576	126.0
[M]-	213.96686	126.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.