CID 407187

4-bromobutanesulfonate

Structural Information

Molecular Formula

C₄H₉BrO₃S

SMILES

C(CCBr)CS(=O)(=O)O

InChI

InChI=1S/C4H9BrO3S/c5-3-1-2-4-9(6,7)8/h1-4H2,(H,6,7,8)

InChIKey

VYQMBDQMIHMOFX-UHFFFAOYSA-N

Compound name

4-bromobutane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 77
Patents: 215.94559 Da
Monoisotopic Mass: 0.6
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]+	216.95287	128.6
[M+Na]+	238.93481	140.7
[M-H]-	214.93831	130.9
[M+NH4]+	233.97941	150.7
[M+K]+	254.90875	129.3
[M+H-H2O]+	198.94285	129.8
[M+HCOO]-	260.94379	143.7
[M+CH3COO]-	274.95944	177.8
[M+Na-2H]-	236.92026	135.3
[M]+	215.94504	149.9
[M]-	215.94614	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe