PubChemLite - 2-(2-{[(3-chloro-4-fluorophenyl)sulfonyl]amino}phenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid (C17H11ClFN3O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NS(=O)(=O)C3=CC(=C(C=C3)F)Cl

InChI

InChI=1S/C17H11ClFN3O6S/c18-10-7-8(5-6-11(10)19)29(27,28)22-12-4-2-1-3-9(12)15-20-13(17(25)26)14(23)16(24)21-15/h1-7,22-23H,(H,25,26)(H,20,21,24)

InChIKey

ORWWWMUZMGZAST-UHFFFAOYSA-N

Compound name

2-[2-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]-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]+	440.01140	191.3
[M+Na]+	461.99334	201.1
[M-H]-	437.99684	194.8
[M+NH4]+	457.03794	196.8
[M+K]+	477.96728	193.6
[M+H-H2O]+	422.00138	182.5
[M+HCOO]-	484.00232	198.4
[M+CH3COO]-	498.01797	219.9
[M+Na-2H]-	459.97879	193.1
[M]+	439.00357	194.1
[M]-	439.00467	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.01140

191.3

[M+Na]+

461.99334

201.1

[M-H]-

437.99684

194.8

[M+NH4]+

457.03794

196.8

[M+K]+

477.96728

193.6

[M+H-H2O]+

422.00138

182.5

[M+HCOO]-

484.00232

198.4

[M+CH3COO]-

498.01797

219.9

[M+Na-2H]-

459.97879

193.1

[M]+

439.00357

194.1

[M]-

439.00467

194.1

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

2-(2-{[(3-chloro-4-fluorophenyl)sulfonyl]amino}phenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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