PubChemLite - 4-(3-coumarinyl)-3-benzyl-4-thiazolin-2-one 3-ethoxy-4-hydroxybenzylidenehydrazone (C28H23N3O4S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)/C=N/N=C\2/N(C(=CS2)C3=CC4=CC=CC=C4OC3=O)CC5=CC=CC=C5)O

InChI

InChI=1S/C28H23N3O4S/c1-2-34-26-14-20(12-13-24(26)32)16-29-30-28-31(17-19-8-4-3-5-9-19)23(18-36-28)22-15-21-10-6-7-11-25(21)35-27(22)33/h3-16,18,32H,2,17H2,1H3/b29-16+,30-28-

InChIKey

UMUHCYOLBPSFCE-IHUTUIGHSA-N

Compound name

3-[(2Z)-3-benzyl-2-[(E)-(3-ethoxy-4-hydroxyphenyl)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]+	498.14821	221.8
[M+Na]+	520.13015	231.8
[M-H]-	496.13365	237.1
[M+NH4]+	515.17475	229.3
[M+K]+	536.10409	225.6
[M+H-H2O]+	480.13819	210.5
[M+HCOO]-	542.13913	243.3
[M+CH3COO]-	556.15478	231.5
[M+Na-2H]-	518.11560	224.2
[M]+	497.14038	230.4
[M]-	497.14148	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.14821

221.8

[M+Na]+

520.13015

231.8

[M-H]-

496.13365

237.1

[M+NH4]+

515.17475

229.3

[M+K]+

536.10409

225.6

[M+H-H2O]+

480.13819

210.5

[M+HCOO]-

542.13913

243.3

[M+CH3COO]-

556.15478

231.5

[M+Na-2H]-

518.11560

224.2

[M]+

497.14038

230.4

[M]-

497.14148

230.4

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-benzyl-4-thiazolin-2-one 3-ethoxy-4-hydroxybenzylidenehydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe