PubChemLite - Chembl220538 (C21H16FN3O5S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC=CC(=C1)N2C3=C(C(=C(C2=O)C(=O)NCC4=CC=C(C=C4)F)O)N=CS3

InChI

InChI=1S/C21H16FN3O5S2/c1-32(29,30)15-4-2-3-14(9-15)25-20(28)16(18(26)17-21(25)31-11-24-17)19(27)23-10-12-5-7-13(22)8-6-12/h2-9,11,26H,10H2,1H3,(H,23,27)

InChIKey

RNQHTCZMVJRROK-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-7-hydroxy-4-(3-methylsulfonylphenyl)-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]+	474.05882	207.4
[M+Na]+	496.04076	218.3
[M-H]-	472.04426	214.1
[M+NH4]+	491.08536	215.4
[M+K]+	512.01470	210.5
[M+H-H2O]+	456.04880	199.0
[M+HCOO]-	518.04974	217.3
[M+CH3COO]-	532.06539	230.1
[M+Na-2H]-	494.02621	208.9
[M]+	473.05099	213.6
[M]-	473.05209	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.05882

207.4

[M+Na]+

496.04076

218.3

[M-H]-

472.04426

214.1

[M+NH4]+

491.08536

215.4

[M+K]+

512.01470

210.5

[M+H-H2O]+

456.04880

199.0

[M+HCOO]-

518.04974

217.3

[M+CH3COO]-

532.06539

230.1

[M+Na-2H]-

494.02621

208.9

[M]+

473.05099

213.6

[M]-

473.05209

213.6

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

Chembl220538

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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