CID 222770

Nsc9632

Structural Information

Molecular Formula

C₁₆H₁₉BrN₂O₂S

SMILES

CC(C)(C)C1=C(C=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N)Br

InChI

InChI=1S/C16H19BrN2O2S/c1-16(2,3)14-9-6-12(10-15(14)17)19-22(20,21)13-7-4-11(18)5-8-13/h4-10,19H,18H2,1-3H3

InChIKey

AXPXCXUYLGNCCB-UHFFFAOYSA-N

Compound name

4-amino-N-(3-bromo-4-tert-butylphenyl)benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 382.03506 Da
Monoisotopic Mass: 4.1
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]+	383.042336	173.1
[M+Na]+	405.024278	183.7
[M-H]-	381.027784	181.9
[M+NH4]+	400.068883	188.7
[M+K]+	420.998218	169.9
[M+H-H2O]+	365.032320	171.3
[M+HCOO]-	427.033261	188.2
[M+CH3COO]-	441.048911	215.5
[M+Na-2H]-	403.009726	178.4
[M]+	382.03451142	192.4
[M]-	382.03560858	192.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.