PubChemLite - Chembl206518 (C17H12ClN3O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H12ClN3O6S/c18-9-4-2-1-3-8(9)7-27-17(26)19-10-5-6-28-13(10)14-20-11(16(24)25)12(22)15(23)21-14/h1-6,22H,7H2,(H,19,26)(H,24,25)(H,20,21,23)

InChIKey

CTSDAFQZVIAMGB-UHFFFAOYSA-N

Compound name

2-[3-[(2-chlorophenyl)methoxycarbonylamino]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]+	422.02080	189.2
[M+Na]+	444.00274	197.6
[M-H]-	420.00624	194.2
[M+NH4]+	439.04734	197.4
[M+K]+	459.97668	191.4
[M+H-H2O]+	404.01078	182.0
[M+HCOO]-	466.01172	198.9
[M+CH3COO]-	480.02737	215.1
[M+Na-2H]-	441.98819	187.6
[M]+	421.01297	194.1
[M]-	421.01407	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.02080

189.2

[M+Na]+

444.00274

197.6

[M-H]-

420.00624

194.2

[M+NH4]+

439.04734

197.4

[M+K]+

459.97668

191.4

[M+H-H2O]+

404.01078

182.0

[M+HCOO]-

466.01172

198.9

[M+CH3COO]-

480.02737

215.1

[M+Na-2H]-

441.98819

187.6

[M]+

421.01297

194.1

[M]-

421.01407

194.1

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

Chembl206518

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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