PubChemLite - Chembl1078194 (C16H10Cl2N4O7S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H10Cl2N4O7S2/c17-7-2-1-3-9(10(7)18)31(28,29)22-16(27)19-8-5-30-4-6(8)13-20-11(15(25)26)12(23)14(24)21-13/h1-5,23H,(H,25,26)(H2,19,22,27)(H,20,21,24)

InChIKey

HCRYVIBTYLFLEV-UHFFFAOYSA-N

Compound name

2-[4-[(2,3-dichlorophenyl)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]+	504.94408	200.6
[M+Na]+	526.92602	208.6
[M-H]-	502.92952	205.3
[M+NH4]+	521.97062	206.0
[M+K]+	542.89996	201.5
[M+H-H2O]+	486.93406	196.0
[M+HCOO]-	548.93500	200.6
[M+CH3COO]-	562.95065	228.5
[M+Na-2H]-	524.91147	201.1
[M]+	503.93625	206.2
[M]-	503.93735	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.94408

200.6

[M+Na]+

526.92602

208.6

[M-H]-

502.92952

205.3

[M+NH4]+

521.97062

206.0

[M+K]+

542.89996

201.5

[M+H-H2O]+

486.93406

196.0

[M+HCOO]-

548.93500

200.6

[M+CH3COO]-

562.95065

228.5

[M+Na-2H]-

524.91147

201.1

[M]+

503.93625

206.2

[M]-

503.93735

206.2

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

Chembl1078194

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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