PubChemLite - Chembl202804 (C19H14N4O5S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CS2)CNC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O

InChI

InChI=1S/C19H14N4O5S2/c24-14-13(18(26)27)22-16(23-17(14)25)15-11(5-6-29-15)21-19(28)20-7-9-8-30-12-4-2-1-3-10(9)12/h1-6,8,24H,7H2,(H,26,27)(H2,20,21,28)(H,22,23,25)

InChIKey

OPAZLNFXAREFMG-UHFFFAOYSA-N

Compound name

2-[3-(1-benzothiophen-3-ylmethylcarbamoylamino)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]+	443.04784	194.9
[M+Na]+	465.02978	203.5
[M-H]-	441.03328	201.0
[M+NH4]+	460.07438	204.4
[M+K]+	481.00372	196.6
[M+H-H2O]+	425.03782	189.3
[M+HCOO]-	487.03876	206.2
[M+CH3COO]-	501.05441	203.4
[M+Na-2H]-	463.01523	195.1
[M]+	442.04001	199.1
[M]-	442.04111	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.04784

194.9

[M+Na]+

465.02978

203.5

[M-H]-

441.03328

201.0

[M+NH4]+

460.07438

204.4

[M+K]+

481.00372

196.6

[M+H-H2O]+

425.03782

189.3

[M+HCOO]-

487.03876

206.2

[M+CH3COO]-

501.05441

203.4

[M+Na-2H]-

463.01523

195.1

[M]+

442.04001

199.1

[M]-

442.04111

199.1

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

Chembl202804

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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