PubChemLite - 2-(4-{[(2-fluorophenyl)methoxy]carbonylamino}(3-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid (C17H12FN3O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)COC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)F

InChI

InChI=1S/C17H12FN3O6S/c18-10-4-2-1-3-8(10)5-27-17(26)19-11-7-28-6-9(11)14-20-12(16(24)25)13(22)15(23)21-14/h1-4,6-7,22H,5H2,(H,19,26)(H,24,25)(H,20,21,23)

InChIKey

YPAZYVVSZSGNKD-UHFFFAOYSA-N

Compound name

2-[4-[(2-fluorophenyl)methoxycarbonylamino]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]+	406.05038	187.0
[M+Na]+	428.03232	194.8
[M-H]-	404.03582	190.5
[M+NH4]+	423.07692	194.7
[M+K]+	444.00626	189.2
[M+H-H2O]+	388.04036	177.9
[M+HCOO]-	450.04130	200.0
[M+CH3COO]-	464.05695	214.2
[M+Na-2H]-	426.01777	185.1
[M]+	405.04255	188.6
[M]-	405.04365	188.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.05038

187.0

[M+Na]+

428.03232

194.8

[M-H]-

404.03582

190.5

[M+NH4]+

423.07692

194.7

[M+K]+

444.00626

189.2

[M+H-H2O]+

388.04036

177.9

[M+HCOO]-

450.04130

200.0

[M+CH3COO]-

464.05695

214.2

[M+Na-2H]-

426.01777

185.1

[M]+

405.04255

188.6

[M]-

405.04365

188.6

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

2-(4-{[(2-fluorophenyl)methoxy]carbonylamino}(3-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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