PubChemLite - 4-(6-bromo-3-coumarinyl)-3-cyclohexyllthiazole-2-one-3-ethoxy-4-hydroxybenzylidene hydrazone (C27H26BrN3O4S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)/C=N/N=C\2/N(C(=CS2)C3=CC4=C(C=CC(=C4)Br)OC3=O)C5CCCCC5)O

InChI

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

InChIKey

JSGDUBHXROLLBN-DZNKZYFNSA-N

Compound name

6-bromo-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]+	568.09004	221.2
[M+Na]+	590.07198	231.2
[M-H]-	566.07548	237.1
[M+NH4]+	585.11658	230.0
[M+K]+	606.04592	219.4
[M+H-H2O]+	550.08002	217.3
[M+HCOO]-	612.08096	236.7
[M+CH3COO]-	626.09661	231.3
[M+Na-2H]-	588.05743	222.3
[M]+	567.08221	243.9
[M]-	567.08331	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.09004

221.2

[M+Na]+

590.07198

231.2

[M-H]-

566.07548

237.1

[M+NH4]+

585.11658

230.0

[M+K]+

606.04592

219.4

[M+H-H2O]+

550.08002

217.3

[M+HCOO]-

612.08096

236.7

[M+CH3COO]-

626.09661

231.3

[M+Na-2H]-

588.05743

222.3

[M]+

567.08221

243.9

[M]-

567.08331

243.9

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-cyclohexyllthiazole-2-one-3-ethoxy-4-hydroxybenzylidene hydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe