PubChemLite - Chembl384652 (C21H16FN3O3S2)

Structural Information

Molecular Formula

SMILES

CSC1=CC=CC(=C1)N2C3=C(C(=C(C2=O)C(=O)NCC4=CC=C(C=C4)F)O)N=CS3

InChI

InChI=1S/C21H16FN3O3S2/c1-29-15-4-2-3-14(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

KVDVTHSMWXNEAW-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-7-hydroxy-4-(3-methylsulfanylphenyl)-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]+	442.06898	198.0
[M+Na]+	464.05092	209.4
[M-H]-	440.05442	204.7
[M+NH4]+	459.09552	207.9
[M+K]+	480.02486	200.6
[M+H-H2O]+	424.05896	189.4
[M+HCOO]-	486.05990	209.0
[M+CH3COO]-	500.07555	207.2
[M+Na-2H]-	462.03637	197.8
[M]+	441.06115	203.6
[M]-	441.06225	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.06898

198.0

[M+Na]+

464.05092

209.4

[M-H]-

440.05442

204.7

[M+NH4]+

459.09552

207.9

[M+K]+

480.02486

200.6

[M+H-H2O]+

424.05896

189.4

[M+HCOO]-

486.05990

209.0

[M+CH3COO]-

500.07555

207.2

[M+Na-2H]-

462.03637

197.8

[M]+

441.06115

203.6

[M]-

441.06225

203.6

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

Chembl384652

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe