PubChemLite - 4-(3-coumarinyl)-3-ethylthiazole-2-one-3-ethoxy-4-hydrobenzlidene hydrazone (C23H21N3O4S)

Structural Information

Molecular Formula

SMILES

CCN\1C(=CS/C1=N\N=C\C2=CC(=C(C=C2)O)OCC)C3=CC4=CC=CC=C4OC3=O

InChI

InChI=1S/C23H21N3O4S/c1-3-26-18(17-12-16-7-5-6-8-20(16)30-22(17)28)14-31-23(26)25-24-13-15-9-10-19(27)21(11-15)29-4-2/h5-14,27H,3-4H2,1-2H3/b24-13+,25-23-

InChIKey

KAMKGWGVZZJAKJ-NFRIGNNNSA-N

Compound name

3-[(2Z)-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-3-ethyl-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]+	436.13255	205.0
[M+Na]+	458.11449	216.0
[M-H]-	434.11799	217.8
[M+NH4]+	453.15909	215.8
[M+K]+	474.08843	210.7
[M+H-H2O]+	418.12253	195.2
[M+HCOO]-	480.12347	227.1
[M+CH3COO]-	494.13912	216.1
[M+Na-2H]-	456.09994	207.6
[M]+	435.12472	214.9
[M]-	435.12582	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.13255

205.0

[M+Na]+

458.11449

216.0

[M-H]-

434.11799

217.8

[M+NH4]+

453.15909

215.8

[M+K]+

474.08843

210.7

[M+H-H2O]+

418.12253

195.2

[M+HCOO]-

480.12347

227.1

[M+CH3COO]-

494.13912

216.1

[M+Na-2H]-

456.09994

207.6

[M]+

435.12472

214.9

[M]-

435.12582

214.9

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-ethylthiazole-2-one-3-ethoxy-4-hydrobenzlidene hydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe