PubChemLite - 4-(6-bromo-3-coumarinyl)-3-allylthiazole-2-one-3-ethoxy-4-hydroxybenzylidene hydrazone (C24H20BrN3O4S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)/C=N/N=C\2/N(C(=CS2)C3=CC4=C(C=CC(=C4)Br)OC3=O)CC=C)O

InChI

InChI=1S/C24H20BrN3O4S/c1-3-9-28-19(18-12-16-11-17(25)6-8-21(16)32-23(18)30)14-33-24(28)27-26-13-15-5-7-20(29)22(10-15)31-4-2/h3,5-8,10-14,29H,1,4,9H2,2H3/b26-13+,27-24-

InChIKey

WATRHVSRNOUMHI-MUSIHDLKSA-N

Compound name

6-bromo-3-[(2Z)-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-3-prop-2-enyl-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]+	526.04305	210.1
[M+Na]+	548.02499	223.5
[M-H]-	524.02849	224.7
[M+NH4]+	543.06959	221.4
[M+K]+	563.99893	210.5
[M+H-H2O]+	508.03303	206.7
[M+HCOO]-	570.03397	229.5
[M+CH3COO]-	584.04962	222.3
[M+Na-2H]-	546.01044	213.1
[M]+	525.03522	237.7
[M]-	525.03632	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.04305

210.1

[M+Na]+

548.02499

223.5

[M-H]-

524.02849

224.7

[M+NH4]+

543.06959

221.4

[M+K]+

563.99893

210.5

[M+H-H2O]+

508.03303

206.7

[M+HCOO]-

570.03397

229.5

[M+CH3COO]-

584.04962

222.3

[M+Na-2H]-

546.01044

213.1

[M]+

525.03522

237.7

[M]-

525.03632

237.7

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-allylthiazole-2-one-3-ethoxy-4-hydroxybenzylidene hydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe