PubChemLite - 4-(3-coumarinyl)-3-benzyl-4-thiazolin-2-one 4-fluorobenzylidenehydrazone (C26H18FN3O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN\2C(=CS/C2=N\N=C\C3=CC=C(C=C3)F)C4=CC5=CC=CC=C5OC4=O

InChI

InChI=1S/C26H18FN3O2S/c27-21-12-10-18(11-13-21)15-28-29-26-30(16-19-6-2-1-3-7-19)23(17-33-26)22-14-20-8-4-5-9-24(20)32-25(22)31/h1-15,17H,16H2/b28-15+,29-26-

InChIKey

PYRSBNYVYGBAJJ-HYINGMNUSA-N

Compound name

3-[(2Z)-3-benzyl-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one

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]+	456.11766	210.6
[M+Na]+	478.09960	222.2
[M-H]-	454.10310	225.9
[M+NH4]+	473.14420	220.5
[M+K]+	494.07354	214.7
[M+H-H2O]+	438.10764	198.6
[M+HCOO]-	500.10858	233.0
[M+CH3COO]-	514.12423	221.4
[M+Na-2H]-	476.08505	213.7
[M]+	455.10983	216.5
[M]-	455.11093	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.11766

210.6

[M+Na]+

478.09960

222.2

[M-H]-

454.10310

225.9

[M+NH4]+

473.14420

220.5

[M+K]+

494.07354

214.7

[M+H-H2O]+

438.10764

198.6

[M+HCOO]-

500.10858

233.0

[M+CH3COO]-

514.12423

221.4

[M+Na-2H]-

476.08505

213.7

[M]+

455.10983

216.5

[M]-

455.11093

216.5

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

4-(3-coumarinyl)-3-benzyl-4-thiazolin-2-one 4-fluorobenzylidenehydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe