PubChemLite - 2-[3-[(2-amino-2-phenyl-ethoxy)carbonylamino]-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid (C18H16N4O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(COC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)N

InChI

InChI=1S/C18H16N4O6S/c19-10(9-4-2-1-3-5-9)8-28-18(27)20-11-6-7-29-14(11)15-21-12(17(25)26)13(23)16(24)22-15/h1-7,10,23H,8,19H2,(H,20,27)(H,25,26)(H,21,22,24)

InChIKey

KNEHRGYLOMVXHL-UHFFFAOYSA-N

Compound name

2-[3-[(2-amino-2-phenylethoxy)carbonylamino]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]+	417.08632	191.1
[M+Na]+	439.06826	196.2
[M-H]-	415.07176	195.0
[M+NH4]+	434.11286	197.4
[M+K]+	455.04220	191.4
[M+H-H2O]+	399.07630	182.4
[M+HCOO]-	461.07724	204.2
[M+CH3COO]-	475.09289	219.4
[M+Na-2H]-	437.05371	189.1
[M]+	416.07849	191.4
[M]-	416.07959	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.08632

191.1

[M+Na]+

439.06826

196.2

[M-H]-

415.07176

195.0

[M+NH4]+

434.11286

197.4

[M+K]+

455.04220

191.4

[M+H-H2O]+

399.07630

182.4

[M+HCOO]-

461.07724

204.2

[M+CH3COO]-

475.09289

219.4

[M+Na-2H]-

437.05371

189.1

[M]+

416.07849

191.4

[M]-

416.07959

191.4

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

2-[3-[(2-amino-2-phenyl-ethoxy)carbonylamino]-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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