CID 818019

58722-36-4

Structural Information

Molecular Formula

C₁₂H₁₆BrNO₃S

SMILES

CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)CBr

InChI

InChI=1S/C12H16BrNO3S/c1-3-14(4-2)18(16,17)11-7-5-10(6-8-11)12(15)9-13/h5-8H,3-4,9H2,1-2H3

InChIKey

XSACATWDWOSQKU-UHFFFAOYSA-N

Compound name

4-(2-bromoacetyl)-N,N-diethylbenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 333.00342 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]+	334.01070	152.5
[M+Na]+	355.99264	153.4
[M+NH4]+	351.03724	155.8
[M+K]+	371.96658	153.8
[M-H]-	331.99614	152.0
[M+Na-2H]-	353.97809	155.0
[M]+	333.00287	151.6
[M]-	333.00397	151.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe