PubChemLite - 2-(3-((((2-chlorobenzyl)amino)carbonyl)amino)-2-thienyl)-5,6-dihydroxypyrimidine-4-carboxylic acid (C17H13ClN4O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CNC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)Cl

InChI

InChI=1S/C17H13ClN4O5S/c18-9-4-2-1-3-8(9)7-19-17(27)20-10-5-6-28-13(10)14-21-11(16(25)26)12(23)15(24)22-14/h1-6,23H,7H2,(H,25,26)(H2,19,20,27)(H,21,22,24)

InChIKey

COWNEZLXLGOWIV-UHFFFAOYSA-N

Compound name

2-[3-[(2-chlorophenyl)methylcarbamoylamino]thiophen-2-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]+	421.03678	190.3
[M+Na]+	443.01872	198.1
[M-H]-	419.02222	195.2
[M+NH4]+	438.06332	198.2
[M+K]+	458.99266	191.1
[M+H-H2O]+	403.02676	182.9
[M+HCOO]-	465.02770	200.7
[M+CH3COO]-	479.04335	218.3
[M+Na-2H]-	441.00417	189.3
[M]+	420.02895	193.1
[M]-	420.03005	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.03678

190.3

[M+Na]+

443.01872

198.1

[M-H]-

419.02222

195.2

[M+NH4]+

438.06332

198.2

[M+K]+

458.99266

191.1

[M+H-H2O]+

403.02676

182.9

[M+HCOO]-

465.02770

200.7

[M+CH3COO]-

479.04335

218.3

[M+Na-2H]-

441.00417

189.3

[M]+

420.02895

193.1

[M]-

420.03005

193.1

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

2-(3-((((2-chlorobenzyl)amino)carbonyl)amino)-2-thienyl)-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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