PubChemLite - 4-(6-bromo-3-coumarinyl)-3-cylohexylthiazole-2-one-2-hydroxy-5-bromobenzylidene hydrazone (C25H21Br2N3O3S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N\2C(=CS/C2=N\N=C\C3=C(C=CC(=C3)Br)O)C4=CC5=C(C=CC(=C5)Br)OC4=O

InChI

InChI=1S/C25H21Br2N3O3S/c26-17-6-8-22(31)16(11-17)13-28-29-25-30(19-4-2-1-3-5-19)21(14-34-25)20-12-15-10-18(27)7-9-23(15)33-24(20)32/h6-14,19,31H,1-5H2/b28-13+,29-25-

InChIKey

RWTWLHBCUUOIRV-ZIJBIUSNSA-N

Compound name

6-bromo-3-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-cyclohexyl-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]+	601.97432	200.1
[M+Na]+	623.95626	209.4
[M-H]-	599.95976	214.6
[M+NH4]+	619.00086	209.9
[M+K]+	639.93020	195.1
[M+H-H2O]+	583.96430	205.9
[M+HCOO]-	645.96524	211.8
[M+CH3COO]-	659.98089	210.5
[M+Na-2H]-	621.94171	202.4
[M]+	600.96649	235.8
[M]-	600.96759	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.97432

200.1

[M+Na]+

623.95626

209.4

[M-H]-

599.95976

214.6

[M+NH4]+

619.00086

209.9

[M+K]+

639.93020

195.1

[M+H-H2O]+

583.96430

205.9

[M+HCOO]-

645.96524

211.8

[M+CH3COO]-

659.98089

210.5

[M+Na-2H]-

621.94171

202.4

[M]+

600.96649

235.8

[M]-

600.96759

235.8

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-cylohexylthiazole-2-one-2-hydroxy-5-bromobenzylidene hydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe