PubChemLite - 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-benzofuran-6-sulfonic acid (4-sulfamoyl-phenyl)-amide (C23H18Br2N2O7S2)

Structural Information

Molecular Formula

SMILES

CCC1=C(C2=C(O1)C=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)S(=O)(=O)N)C(=O)C4=CC(=C(C(=C4)Br)O)Br

InChI

InChI=1S/C23H18Br2N2O7S2/c1-2-19-21(22(28)12-9-17(24)23(29)18(25)10-12)16-8-7-15(11-20(16)34-19)36(32,33)27-13-3-5-14(6-4-13)35(26,30)31/h3-11,27,29H,2H2,1H3,(H2,26,30,31)

InChIKey

VSYGXLAJQDAWCZ-UHFFFAOYSA-N

Compound name

3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-(4-sulfamoylphenyl)-1-benzofuran-6-sulfonamide

Related CIDs

2D Structure

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]+	656.89948	196.6
[M+Na]+	678.88142	205.4
[M-H]-	654.88492	207.2
[M+NH4]+	673.92602	204.1
[M+K]+	694.85536	190.9
[M+H-H2O]+	638.88946	202.6
[M+HCOO]-	700.89040	202.4
[M+CH3COO]-	714.90605	250.8
[M+Na-2H]-	676.86687	202.4
[M]+	655.89165	234.3
[M]-	655.89275	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

656.89948

196.6

[M+Na]+

678.88142

205.4

[M-H]-

654.88492

207.2

[M+NH4]+

673.92602

204.1

[M+K]+

694.85536

190.9

[M+H-H2O]+

638.88946

202.6

[M+HCOO]-

700.89040

202.4

[M+CH3COO]-

714.90605

250.8

[M+Na-2H]-

676.86687

202.4

[M]+

655.89165

234.3

[M]-

655.89275

234.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-benzofuran-6-sulfonic acid (4-sulfamoyl-phenyl)-amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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