PubChemLite - 4-(3-coumarinyl)-3-cyclohexyl-4-thiazoline-2-one-3,4-dimethoxybenzylidenehydrazone (C27H27N3O4S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=N/N=C/2\N(C(=CS2)C3=CC4=CC=CC=C4OC3=O)C5CCCCC5)OC

InChI

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

InChIKey

BVNZYZBAHVJZJF-DFPSCENFSA-N

Compound name

3-[(2E)-3-cyclohexyl-2-[(E)-(3,4-dimethoxyphenyl)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	218.6
[M+Na]+	512.16146	226.5
[M-H]-	488.16496	234.1
[M+NH4]+	507.20606	226.9
[M+K]+	528.13540	221.7
[M+H-H2O]+	472.16950	207.2
[M+HCOO]-	534.17044	237.8
[M+CH3COO]-	548.18609	227.9
[M+Na-2H]-	510.14691	219.2
[M]+	489.17169	224.6
[M]-	489.17279	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.17952

218.6

[M+Na]+

512.16146

226.5

[M-H]-

488.16496

234.1

[M+NH4]+

507.20606

226.9

[M+K]+

528.13540

221.7

[M+H-H2O]+

472.16950

207.2

[M+HCOO]-

534.17044

237.8

[M+CH3COO]-

548.18609

227.9

[M+Na-2H]-

510.14691

219.2

[M]+

489.17169

224.6

[M]-

489.17279

224.6

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-cyclohexyl-4-thiazoline-2-one-3,4-dimethoxybenzylidenehydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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