PubChemLite - 4-(6-bromo-3-coumarinyl)-3-cyclohexyl-4-thiazoline-2-one-3-methoxy-4-hydroxybenzylidenehydrazone (C26H24BrN3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H24BrN3O4S/c1-33-24-11-16(7-9-22(24)31)14-28-29-26-30(19-5-3-2-4-6-19)21(15-35-26)20-13-17-12-18(27)8-10-23(17)34-25(20)32/h7-15,19,31H,2-6H2,1H3/b28-14+,29-26+

InChIKey

BVLPPJQXSYFTTN-BATBYXHISA-N

Compound name

6-bromo-3-[(2E)-3-cyclohexyl-2-[(E)-(4-hydroxy-3-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]+	554.07438	217.1
[M+Na]+	576.05632	227.6
[M-H]-	552.05982	233.3
[M+NH4]+	571.10092	226.5
[M+K]+	592.03026	215.9
[M+H-H2O]+	536.06436	213.4
[M+HCOO]-	598.06530	232.9
[M+CH3COO]-	612.08095	227.7
[M+Na-2H]-	574.04177	218.7
[M]+	553.06655	239.6
[M]-	553.06765	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.07438

217.1

[M+Na]+

576.05632

227.6

[M-H]-

552.05982

233.3

[M+NH4]+

571.10092

226.5

[M+K]+

592.03026

215.9

[M+H-H2O]+

536.06436

213.4

[M+HCOO]-

598.06530

232.9

[M+CH3COO]-

612.08095

227.7

[M+Na-2H]-

574.04177

218.7

[M]+

553.06655

239.6

[M]-

553.06765

239.6

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-3-methoxy-4-hydroxybenzylidenehydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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