CID 51892082

1-bromo-3-methanesulfonylpropane

Structural Information

Molecular Formula

C₄H₉BrO₂S

SMILES

CS(=O)(=O)CCCBr

InChI

InChI=1S/C4H9BrO2S/c1-8(6,7)4-2-3-5/h2-4H2,1H3

InChIKey

BNECODFCHDCLDN-UHFFFAOYSA-N

Compound name

1-bromo-3-methylsulfonylpropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 377
Patents: 199.95065 Da
Monoisotopic Mass: 0.7
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]+	200.95793	124.8
[M+Na]+	222.93987	137.6
[M-H]-	198.94337	128.7
[M+NH4]+	217.98447	148.4
[M+K]+	238.91381	126.8
[M+H-H2O]+	182.94791	126.3
[M+HCOO]-	244.94885	141.2
[M+CH3COO]-	258.96450	178.5
[M+Na-2H]-	220.92532	131.9
[M]+	199.95010	146.7
[M]-	199.95120	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe