PubChemLite - Chembl1079700 (C16H11BrN4O7S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)Br)S(=O)(=O)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O

InChI

InChI=1S/C16H11BrN4O7S2/c17-7-2-1-3-8(4-7)30(27,28)21-16(26)18-10-6-29-5-9(10)13-19-11(15(24)25)12(22)14(23)20-13/h1-6,22H,(H,24,25)(H2,18,21,26)(H,19,20,23)

InChIKey

RRSGSZHKHRCKLY-UHFFFAOYSA-N

Compound name

2-[4-[(3-bromophenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

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]+	514.93251	182.9
[M+Na]+	536.91445	192.2
[M-H]-	512.91795	189.2
[M+NH4]+	531.95905	190.1
[M+K]+	552.88839	178.1
[M+H-H2O]+	496.92249	181.6
[M+HCOO]-	558.92343	190.3
[M+CH3COO]-	572.93908	227.0
[M+Na-2H]-	534.89990	187.1
[M]+	513.92468	202.5
[M]-	513.92578	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.93251

182.9

[M+Na]+

536.91445

192.2

[M-H]-

512.91795

189.2

[M+NH4]+

531.95905

190.1

[M+K]+

552.88839

178.1

[M+H-H2O]+

496.92249

181.6

[M+HCOO]-

558.92343

190.3

[M+CH3COO]-

572.93908

227.0

[M+Na-2H]-

534.89990

187.1

[M]+

513.92468

202.5

[M]-

513.92578

202.5

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

Chembl1079700

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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