CID 199316

Br-sa iii

Structural Information

Molecular Formula

C₁₂H₁₃BrN₄O₂S

SMILES

CC1=C(C(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)N)Br

InChI

InChI=1S/C12H13BrN4O2S/c1-7-11(13)12(16-8(2)15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17)

InChIKey

UEQDYAVJNNDRMZ-UHFFFAOYSA-N

Compound name

4-amino-N-(5-bromo-2,6-dimethylpyrimidin-4-yl)benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 355.99426 Da
Monoisotopic Mass: 1.9
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]+	357.001536	160.3
[M+Na]+	378.983478	173.0
[M-H]-	354.986984	167.4
[M+NH4]+	374.028083	174.6
[M+K]+	394.957418	159.0
[M+H-H2O]+	338.991520	158.0
[M+HCOO]-	400.992461	175.8
[M+CH3COO]-	415.008111	210.7
[M+Na-2H]-	376.968926	166.4
[M]+	355.99371142	180.2
[M]-	355.99480858	180.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe