PubChemLite - Chembl373521 (C22H18FN3O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CN2C3=C(C(=C(C2=O)C(=O)NCC4=CC=C(C=C4)F)O)N=CS3

InChI

InChI=1S/C22H18FN3O4S/c1-30-16-8-4-14(5-9-16)11-26-21(29)17(19(27)18-22(26)31-12-25-18)20(28)24-10-13-2-6-15(23)7-3-13/h2-9,12,27H,10-11H2,1H3,(H,24,28)

InChIKey

LYUYNFHPPKZKGN-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-7-hydroxy-4-[(4-methoxyphenyl)methyl]-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]+	440.10750	201.2
[M+Na]+	462.08944	211.6
[M-H]-	438.09294	208.3
[M+NH4]+	457.13404	210.4
[M+K]+	478.06338	204.5
[M+H-H2O]+	422.09748	191.0
[M+HCOO]-	484.09842	217.0
[M+CH3COO]-	498.11407	210.5
[M+Na-2H]-	460.07489	201.3
[M]+	439.09967	207.3
[M]-	439.10077	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.10750

201.2

[M+Na]+

462.08944

211.6

[M-H]-

438.09294

208.3

[M+NH4]+

457.13404

210.4

[M+K]+

478.06338

204.5

[M+H-H2O]+

422.09748

191.0

[M+HCOO]-

484.09842

217.0

[M+CH3COO]-

498.11407

210.5

[M+Na-2H]-

460.07489

201.3

[M]+

439.09967

207.3

[M]-

439.10077

207.3

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

Chembl373521

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe