PubChemLite - 4-(6-bromo-3-coumarinyl)-3-cyclohexyl-4-thiazoline-2-one-p-fluorobenzylidenehydrazone (C25H21BrFN3O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N\2C(=CS/C2=N/N=C/C3=CC=C(C=C3)F)C4=CC5=C(C=CC(=C5)Br)OC4=O

InChI

InChI=1S/C25H21BrFN3O2S/c26-18-8-11-23-17(12-18)13-21(24(31)32-23)22-15-33-25(30(22)20-4-2-1-3-5-20)29-28-14-16-6-9-19(27)10-7-16/h6-15,20H,1-5H2/b28-14+,29-25+

InChIKey

WMYZOFSLGCWIDF-ROICTWQNSA-N

Compound name

6-bromo-3-[(2E)-3-cyclohexyl-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]+	526.05948	212.5
[M+Na]+	548.04142	224.2
[M-H]-	524.04492	228.6
[M+NH4]+	543.08602	223.8
[M+K]+	564.01536	211.3
[M+H-H2O]+	508.04946	208.1
[M+HCOO]-	570.05040	229.0
[M+CH3COO]-	584.06605	223.7
[M+Na-2H]-	546.02687	214.1
[M]+	525.05165	232.7
[M]-	525.05275	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.05948

212.5

[M+Na]+

548.04142

224.2

[M-H]-

524.04492

228.6

[M+NH4]+

543.08602

223.8

[M+K]+

564.01536

211.3

[M+H-H2O]+

508.04946

208.1

[M+HCOO]-

570.05040

229.0

[M+CH3COO]-

584.06605

223.7

[M+Na-2H]-

546.02687

214.1

[M]+

525.05165

232.7

[M]-

525.05275

232.7

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

4-(6-bromo-3-coumarinyl)-3-cyclohexyl-4-thiazoline-2-one-p-fluorobenzylidenehydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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