PubChemLite - Chembl386011 (C22H17F2N3O3S)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=C(C1=O)C(=O)NCC3=CC=C(C=C3)F)O)N=C(S2)CC4=CC=C(C=C4)F

InChI

InChI=1S/C22H17F2N3O3S/c1-27-21(30)17(20(29)25-11-13-4-8-15(24)9-5-13)19(28)18-22(27)31-16(26-18)10-12-2-6-14(23)7-3-12/h2-9,28H,10-11H2,1H3,(H,25,29)

InChIKey

ANMJGKZYSRNOSY-UHFFFAOYSA-N

Compound name

N,2-bis[(4-fluorophenyl)methyl]-7-hydroxy-4-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]+	442.10314	201.6
[M+Na]+	464.08508	213.2
[M-H]-	440.08858	207.7
[M+NH4]+	459.12968	211.1
[M+K]+	480.05902	204.9
[M+H-H2O]+	424.09312	190.8
[M+HCOO]-	486.09406	216.1
[M+CH3COO]-	500.10971	210.9
[M+Na-2H]-	462.07053	200.1
[M]+	441.09531	205.9
[M]-	441.09641	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.10314

201.6

[M+Na]+

464.08508

213.2

[M-H]-

440.08858

207.7

[M+NH4]+

459.12968

211.1

[M+K]+

480.05902

204.9

[M+H-H2O]+

424.09312

190.8

[M+HCOO]-

486.09406

216.1

[M+CH3COO]-

500.10971

210.9

[M+Na-2H]-

462.07053

200.1

[M]+

441.09531

205.9

[M]-

441.09641

205.9

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

Chembl386011

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe