PubChemLite - 2-[3-[[2-amino-2-(3,5-difluorophenyl)acetyl]amino]-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid (C17H12F2N4O5S)

Structural Information

Molecular Formula

SMILES

C1=CSC(=C1NC(=O)C(C2=CC(=CC(=C2)F)F)N)C3=NC(=C(C(=O)N3)O)C(=O)O

InChI

InChI=1S/C17H12F2N4O5S/c18-7-3-6(4-8(19)5-7)10(20)15(25)21-9-1-2-29-13(9)14-22-11(17(27)28)12(24)16(26)23-14/h1-5,10,24H,20H2,(H,21,25)(H,27,28)(H,22,23,26)

InChIKey

UAOSQKCVWDHZPV-UHFFFAOYSA-N

Compound name

2-[3-[[2-amino-2-(3,5-difluorophenyl)acetyl]amino]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]+	423.05693	189.8
[M+Na]+	445.03887	197.3
[M-H]-	421.04237	191.7
[M+NH4]+	440.08347	196.3
[M+K]+	461.01281	191.0
[M+H-H2O]+	405.04691	180.0
[M+HCOO]-	467.04785	200.8
[M+CH3COO]-	481.06350	222.7
[M+Na-2H]-	443.02432	185.5
[M]+	422.04910	187.5
[M]-	422.05020	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.05693

189.8

[M+Na]+

445.03887

197.3

[M-H]-

421.04237

191.7

[M+NH4]+

440.08347

196.3

[M+K]+

461.01281

191.0

[M+H-H2O]+

405.04691

180.0

[M+HCOO]-

467.04785

200.8

[M+CH3COO]-

481.06350

222.7

[M+Na-2H]-

443.02432

185.5

[M]+

422.04910

187.5

[M]-

422.05020

187.5

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-(3,5-difluorophenyl)acetyl]amino]-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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