CID 43212850

1094563-49-1

Structural Information

Molecular Formula

C₉H₁₂BrNO₂S

SMILES

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

InChI

InChI=1S/C9H12BrNO2S/c1-3-11-14(12,13)8-4-5-9(10)7(2)6-8/h4-6,11H,3H2,1-2H3

InChIKey

JIGXMQLKBPEGMI-UHFFFAOYSA-N

Compound name

4-bromo-N-ethyl-3-methylbenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 276.9772 Da
Monoisotopic Mass: 2.3
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]+	277.98448	142.6
[M+Na]+	299.96642	155.0
[M-H]-	275.96992	149.5
[M+NH4]+	295.01102	163.1
[M+K]+	315.94036	142.6
[M+H-H2O]+	259.97446	142.5
[M+HCOO]-	321.97540	159.8
[M+CH3COO]-	335.99105	194.7
[M+Na-2H]-	297.95187	149.0
[M]+	276.97665	163.9
[M]-	276.97775	163.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe