PubChemLite - 4-(3-coumarinyl)-3-phenylthiazole-2-one-2-hydroxy-5-bromobenzylene hydrazone (C25H16BrN3O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H16BrN3O3S/c26-18-10-11-22(30)17(12-18)14-27-28-25-29(19-7-2-1-3-8-19)21(15-33-25)20-13-16-6-4-5-9-23(16)32-24(20)31/h1-15,30H/b27-14+,28-25-

InChIKey

MTCVMJUJKDEMNQ-CJVXNKBJSA-N

Compound name

3-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-phenyl-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]+	518.01688	208.7
[M+Na]+	539.99882	222.2
[M-H]-	516.00232	226.0
[M+NH4]+	535.04342	219.7
[M+K]+	555.97276	209.6
[M+H-H2O]+	500.00686	205.3
[M+HCOO]-	562.00780	228.7
[M+CH3COO]-	576.02345	221.1
[M+Na-2H]-	537.98427	213.5
[M]+	517.00905	233.0
[M]-	517.01015	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.01688

208.7

[M+Na]+

539.99882

222.2

[M-H]-

516.00232

226.0

[M+NH4]+

535.04342

219.7

[M+K]+

555.97276

209.6

[M+H-H2O]+

500.00686

205.3

[M+HCOO]-

562.00780

228.7

[M+CH3COO]-

576.02345

221.1

[M+Na-2H]-

537.98427

213.5

[M]+

517.00905

233.0

[M]-

517.01015

233.0

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-phenylthiazole-2-one-2-hydroxy-5-bromobenzylene hydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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