PubChemLite - Schembl13647139 (C24H15N3O7S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)OC4C5=CC=CC=C5C(=O)O4

InChI

InChI=1S/C24H15N3O7S/c28-17-16(23(32)34-24-14-9-5-4-8-13(14)22(31)33-24)26-19(27-21(17)30)18-15(10-11-35-18)25-20(29)12-6-2-1-3-7-12/h1-11,24,28H,(H,25,29)(H,26,27,30)

InChIKey

IIADEPFYEVEXCG-UHFFFAOYSA-N

Compound name

(3-oxo-1H-2-benzofuran-1-yl) 2-(3-benzamidothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

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]+	490.07036	209.5
[M+Na]+	512.05230	216.9
[M-H]-	488.05580	220.7
[M+NH4]+	507.09690	215.5
[M+K]+	528.02624	213.3
[M+H-H2O]+	472.06034	202.0
[M+HCOO]-	534.06128	222.9
[M+CH3COO]-	548.07693	217.8
[M+Na-2H]-	510.03775	207.3
[M]+	489.06253	214.2
[M]-	489.06363	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.07036

209.5

[M+Na]+

512.05230

216.9

[M-H]-

488.05580

220.7

[M+NH4]+

507.09690

215.5

[M+K]+

528.02624

213.3

[M+H-H2O]+

472.06034

202.0

[M+HCOO]-

534.06128

222.9

[M+CH3COO]-

548.07693

217.8

[M+Na-2H]-

510.03775

207.3

[M]+

489.06253

214.2

[M]-

489.06363

214.2

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

Schembl13647139

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe