CID 5173465

3,5-dibromosulfanilic acid sodium salt

Structural Information

Molecular Formula

C₆H₅Br₂NO₃S

SMILES

C1=C(C=C(C(=C1Br)N)Br)S(=O)(=O)O

InChI

InChI=1S/C6H5Br2NO3S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2H,9H2,(H,10,11,12)

InChIKey

KQQQNGNCDHGIIR-UHFFFAOYSA-N

Compound name

4-amino-3,5-dibromobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 328.8357 Da
Monoisotopic Mass: 1.4
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]+	329.84298	132.0
[M+Na]+	351.82492	144.1
[M-H]-	327.82842	137.9
[M+NH4]+	346.86952	149.7
[M+K]+	367.79886	126.7
[M+H-H2O]+	311.83296	139.4
[M+HCOO]-	373.83390	143.6
[M+CH3COO]-	387.84955	203.6
[M+Na-2H]-	349.81037	138.3
[M]+	328.83515	166.1
[M]-	328.83625	166.1

Literature stripe

literature stripe

Patent stripe

patents stripe