PubChemLite - 4-(6-bromo-3-coumarinyl)-3-cyclohexyl-4-thiazoline-2-one-3,4-dimethoxybenzylidenehydrazone (C27H26BrN3O4S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=N/N=C/2\N(C(=CS2)C3=CC4=C(C=CC(=C4)Br)OC3=O)C5CCCCC5)OC

InChI

InChI=1S/C27H26BrN3O4S/c1-33-24-10-8-17(12-25(24)34-2)15-29-30-27-31(20-6-4-3-5-7-20)22(16-36-27)21-14-18-13-19(28)9-11-23(18)35-26(21)32/h8-16,20H,3-7H2,1-2H3/b29-15+,30-27+

InChIKey

KIOIHWJEIJCIKO-COPFFGQDSA-N

Compound name

6-bromo-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]+	568.09004	222.0
[M+Na]+	590.07198	232.5
[M-H]-	566.07548	239.2
[M+NH4]+	585.11658	231.5
[M+K]+	606.04592	221.4
[M+H-H2O]+	550.08002	217.7
[M+HCOO]-	612.08096	238.8
[M+CH3COO]-	626.09661	232.7
[M+Na-2H]-	588.05743	223.2
[M]+	567.08221	246.2
[M]-	567.08331	246.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.09004

222.0

[M+Na]+

590.07198

232.5

[M-H]-

566.07548

239.2

[M+NH4]+

585.11658

231.5

[M+K]+

606.04592

221.4

[M+H-H2O]+

550.08002

217.7

[M+HCOO]-

612.08096

238.8

[M+CH3COO]-

626.09661

232.7

[M+Na-2H]-

588.05743

223.2

[M]+

567.08221

246.2

[M]-

567.08331

246.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-(6-bromo-3-coumarinyl)-3-cyclohexyl-4-thiazoline-2-one-3,4-dimethoxybenzylidenehydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe