PubChemLite - 4-(6-bromo-3-coumarinyl)-3-cyclohexyl-4-thiazoline-2-one-2-methoxybenzylidenehydrazone (C26H24BrN3O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1/C=N/N=C\2/N(C(=CS2)C3=CC4=C(C=CC(=C4)Br)OC3=O)C5CCCCC5

InChI

InChI=1S/C26H24BrN3O3S/c1-32-23-10-6-5-7-17(23)15-28-29-26-30(20-8-3-2-4-9-20)22(16-34-26)21-14-18-13-19(27)11-12-24(18)33-25(21)31/h5-7,10-16,20H,2-4,8-9H2,1H3/b28-15+,29-26-

InChIKey

NOCSQLCJZZTNAC-HYINGMNUSA-N

Compound name

6-bromo-3-[(2Z)-3-cyclohexyl-2-[(E)-(2-methoxyphenyl)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]+	538.07948	214.8
[M+Na]+	560.06142	225.6
[M-H]-	536.06492	232.0
[M+NH4]+	555.10602	225.5
[M+K]+	576.03536	213.8
[M+H-H2O]+	520.06946	211.0
[M+HCOO]-	582.07040	232.0
[M+CH3COO]-	596.08605	226.0
[M+Na-2H]-	558.04687	216.9
[M]+	537.07165	237.3
[M]-	537.07275	237.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.07948

214.8

[M+Na]+

560.06142

225.6

[M-H]-

536.06492

232.0

[M+NH4]+

555.10602

225.5

[M+K]+

576.03536

213.8

[M+H-H2O]+

520.06946

211.0

[M+HCOO]-

582.07040

232.0

[M+CH3COO]-

596.08605

226.0

[M+Na-2H]-

558.04687

216.9

[M]+

537.07165

237.3

[M]-

537.07275

237.3

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-2-methoxybenzylidenehydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe