PubChemLite - Chembl1079701 (C16H11ClN4O7S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1S(=O)(=O)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)Cl

InChI

InChI=1S/C16H11ClN4O7S2/c17-7-1-3-8(4-2-7)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

OUOJKLCLNSIIGC-UHFFFAOYSA-N

Compound name

2-[4-[(4-chlorophenyl)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]+	470.98305	197.6
[M+Na]+	492.96499	205.0
[M-H]-	468.96849	202.2
[M+NH4]+	488.00959	203.3
[M+K]+	508.93893	198.0
[M+H-H2O]+	452.97303	191.7
[M+HCOO]-	514.97397	202.2
[M+CH3COO]-	528.98962	223.4
[M+Na-2H]-	490.95044	199.0
[M]+	469.97522	201.5
[M]-	469.97632	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.98305

197.6

[M+Na]+

492.96499

205.0

[M-H]-

468.96849

202.2

[M+NH4]+

488.00959

203.3

[M+K]+

508.93893

198.0

[M+H-H2O]+

452.97303

191.7

[M+HCOO]-

514.97397

202.2

[M+CH3COO]-

528.98962

223.4

[M+Na-2H]-

490.95044

199.0

[M]+

469.97522

201.5

[M]-

469.97632

201.5

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

Chembl1079701

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe