PubChemLite - Chembl220876 (C21H13F4N3O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H13F4N3O3S/c22-13-6-4-11(5-7-13)9-26-18(30)15-17(29)16-20(32-10-27-16)28(19(15)31)14-3-1-2-12(8-14)21(23,24)25/h1-8,10,29H,9H2,(H,26,30)

InChIKey

BDBFJONZUXBBHE-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-7-hydroxy-5-oxo-4-[3-(trifluoromethyl)phenyl]-[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]+	464.06865	203.3
[M+Na]+	486.05059	215.0
[M-H]-	462.05409	206.7
[M+NH4]+	481.09519	211.7
[M+K]+	502.02453	206.5
[M+H-H2O]+	446.05863	191.2
[M+HCOO]-	508.05957	214.5
[M+CH3COO]-	522.07522	211.6
[M+Na-2H]-	484.03604	203.1
[M]+	463.06082	204.3
[M]-	463.06192	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.06865

203.3

[M+Na]+

486.05059

215.0

[M-H]-

462.05409

206.7

[M+NH4]+

481.09519

211.7

[M+K]+

502.02453

206.5

[M+H-H2O]+

446.05863

191.2

[M+HCOO]-

508.05957

214.5

[M+CH3COO]-

522.07522

211.6

[M+Na-2H]-

484.03604

203.1

[M]+

463.06082

204.3

[M]-

463.06192

204.3

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

Chembl220876

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe