PubChemLite - 4-(3-coumarinyl)-3-cyclohexylthiozole-2-one 3-ethoxy-4-hydroxybenzylide-hydrazone (C27H27N3O4S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)/C=N/N=C\2/N(C(=CS2)C3=CC4=CC=CC=C4OC3=O)C5CCCCC5)O

InChI

InChI=1S/C27H27N3O4S/c1-2-33-25-14-18(12-13-23(25)31)16-28-29-27-30(20-9-4-3-5-10-20)22(17-35-27)21-15-19-8-6-7-11-24(19)34-26(21)32/h6-8,11-17,20,31H,2-5,9-10H2,1H3/b28-16+,29-27-

InChIKey

FRGBCQXFAJMLDY-KNLNFURTSA-N

Compound name

3-[(2Z)-3-cyclohexyl-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]+	490.17952	217.4
[M+Na]+	512.16146	224.9
[M-H]-	488.16496	231.7
[M+NH4]+	507.20606	225.0
[M+K]+	528.13540	219.3
[M+H-H2O]+	472.16950	206.5
[M+HCOO]-	534.17044	235.3
[M+CH3COO]-	548.18609	226.1
[M+Na-2H]-	510.14691	217.9
[M]+	489.17169	221.8
[M]-	489.17279	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.17952

217.4

[M+Na]+

512.16146

224.9

[M-H]-

488.16496

231.7

[M+NH4]+

507.20606

225.0

[M+K]+

528.13540

219.3

[M+H-H2O]+

472.16950

206.5

[M+HCOO]-

534.17044

235.3

[M+CH3COO]-

548.18609

226.1

[M+Na-2H]-

510.14691

217.9

[M]+

489.17169

221.8

[M]-

489.17279

221.8

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-cyclohexylthiozole-2-one 3-ethoxy-4-hydroxybenzylide-hydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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