CID 121254

1984-28-7

Structural Information

Molecular Formula

C₁₀H₁₄BrNO₂S

SMILES

CCCCNS(=O)(=O)C1=CC=C(C=C1)Br

InChI

InChI=1S/C10H14BrNO2S/c1-2-3-8-12-15(13,14)10-6-4-9(11)5-7-10/h4-7,12H,2-3,8H2,1H3

InChIKey

OCBNPAKWHULHRB-UHFFFAOYSA-N

Compound name

4-bromo-N-butylbenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 290.99286 Da
Monoisotopic Mass: 2.8
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]+	292.000136	147.7
[M+Na]+	313.982078	158.9
[M-H]-	289.985584	154.0
[M+NH4]+	309.026683	167.4
[M+K]+	329.956018	146.2
[M+H-H2O]+	273.990120	147.2
[M+HCOO]-	335.991061	164.6
[M+CH3COO]-	350.006711	196.4
[M+Na-2H]-	311.967526	154.2
[M]+	290.99231142	169.0
[M]-	290.99340858	169.0

Literature stripe

literature stripe

Patent stripe

patents stripe