PubChemLite - 4-(-3-coumarinyl)-3-cyclohexyl-4-thiazolin-2-one-3,4-dichlorobenzylidenehydrazones (C25H21Cl2N3O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N\2C(=CS/C2=N/N=C/C3=CC(=C(C=C3)Cl)Cl)C4=CC5=CC=CC=C5OC4=O

InChI

InChI=1S/C25H21Cl2N3O2S/c26-20-11-10-16(12-21(20)27)14-28-29-25-30(18-7-2-1-3-8-18)22(15-33-25)19-13-17-6-4-5-9-23(17)32-24(19)31/h4-6,9-15,18H,1-3,7-8H2/b28-14+,29-25+

InChIKey

IUPMKPUNYGRWDX-ROICTWQNSA-N

Compound name

3-[(2E)-3-cyclohexyl-2-[(E)-(3,4-dichlorophenyl)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]+	498.08043	221.0
[M+Na]+	520.06237	231.5
[M-H]-	496.06587	235.7
[M+NH4]+	515.10697	230.8
[M+K]+	536.03631	223.8
[M+H-H2O]+	480.07041	211.0
[M+HCOO]-	542.07135	230.9
[M+CH3COO]-	556.08700	230.1
[M+Na-2H]-	518.04782	220.2
[M]+	497.07260	227.8
[M]-	497.07370	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.08043

221.0

[M+Na]+

520.06237

231.5

[M-H]-

496.06587

235.7

[M+NH4]+

515.10697

230.8

[M+K]+

536.03631

223.8

[M+H-H2O]+

480.07041

211.0

[M+HCOO]-

542.07135

230.9

[M+CH3COO]-

556.08700

230.1

[M+Na-2H]-

518.04782

220.2

[M]+

497.07260

227.8

[M]-

497.07370

227.8

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-cyclohexyl-4-thiazolin-2-one-3,4-dichlorobenzylidenehydrazones

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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