PubChemLite - Chembl426210 (C21H16FN3O4S2)

Structural Information

Molecular Formula

SMILES

CS(=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/C21H16FN3O4S2/c1-31(29)15-4-2-3-14(9-15)25-20(28)16(18(26)17-21(25)30-11-24-17)19(27)23-10-12-5-7-13(22)8-6-12/h2-9,11,26H,10H2,1H3,(H,23,27)

InChIKey

JACWPHWAQIMNJZ-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-7-hydroxy-4-(3-methylsulfinylphenyl)-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]+	458.06392	201.3
[M+Na]+	480.04586	211.9
[M-H]-	456.04936	207.9
[M+NH4]+	475.09046	210.0
[M+K]+	496.01980	203.9
[M+H-H2O]+	440.05390	192.7
[M+HCOO]-	502.05484	211.4
[M+CH3COO]-	516.07049	210.0
[M+Na-2H]-	478.03131	200.5
[M]+	457.05609	207.0
[M]-	457.05719	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.06392

201.3

[M+Na]+

480.04586

211.9

[M-H]-

456.04936

207.9

[M+NH4]+

475.09046

210.0

[M+K]+

496.01980

203.9

[M+H-H2O]+

440.05390

192.7

[M+HCOO]-

502.05484

211.4

[M+CH3COO]-

516.07049

210.0

[M+Na-2H]-

478.03131

200.5

[M]+

457.05609

207.0

[M]-

457.05719

207.0

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

Chembl426210

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe