PubChemLite - Chembl220479 (C20H13FN4O5S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])N2C3=C(C(=C(C2=O)C(=O)NCC4=CC=C(C=C4)F)O)N=CS3

InChI

InChI=1S/C20H13FN4O5S/c21-12-6-4-11(5-7-12)9-22-18(27)15-17(26)16-20(31-10-23-16)24(19(15)28)13-2-1-3-14(8-13)25(29)30/h1-8,10,26H,9H2,(H,22,27)

InChIKey

WZUINEFXKXTGHH-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-7-hydroxy-4-(3-nitrophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide

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]+	441.06636	195.9
[M+Na]+	463.04830	203.9
[M-H]-	439.05180	203.0
[M+NH4]+	458.09290	203.5
[M+K]+	479.02224	193.1
[M+H-H2O]+	423.05634	189.9
[M+HCOO]-	485.05728	212.7
[M+CH3COO]-	499.07293	220.8
[M+Na-2H]-	461.03375	200.0
[M]+	440.05853	197.5
[M]-	440.05963	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.06636

195.9

[M+Na]+

463.04830

203.9

[M-H]-

439.05180

203.0

[M+NH4]+

458.09290

203.5

[M+K]+

479.02224

193.1

[M+H-H2O]+

423.05634

189.9

[M+HCOO]-

485.05728

212.7

[M+CH3COO]-

499.07293

220.8

[M+Na-2H]-

461.03375

200.0

[M]+

440.05853

197.5

[M]-

440.05963

197.5

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

Chembl220479

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe