PubChemLite - 4-(6-bromo-3-coumarinyl)-3-n-butylthiazole-2-one-4-chlorobenzylidene hydrazone (C23H19BrClN3O2S)

Structural Information

Molecular Formula

SMILES

CCCCN\1C(=CS/C1=N\N=C\C2=CC=C(C=C2)Cl)C3=CC4=C(C=CC(=C4)Br)OC3=O

InChI

InChI=1S/C23H19BrClN3O2S/c1-2-3-10-28-20(19-12-16-11-17(24)6-9-21(16)30-22(19)29)14-31-23(28)27-26-13-15-4-7-18(25)8-5-15/h4-9,11-14H,2-3,10H2,1H3/b26-13+,27-23-

InChIKey

KYFMOFZRCYBOIP-CIGDLRQGSA-N

Compound name

6-bromo-3-[(2Z)-3-butyl-2-[(E)-(4-chlorophenyl)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]+	516.01428	208.5
[M+Na]+	537.99622	223.8
[M-H]-	513.99972	224.2
[M+NH4]+	533.04082	222.1
[M+K]+	553.97016	209.5
[M+H-H2O]+	498.00426	205.9
[M+HCOO]-	560.00520	225.0
[M+CH3COO]-	574.02085	221.6
[M+Na-2H]-	535.98167	211.9
[M]+	515.00645	237.5
[M]-	515.00755	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.01428

208.5

[M+Na]+

537.99622

223.8

[M-H]-

513.99972

224.2

[M+NH4]+

533.04082

222.1

[M+K]+

553.97016

209.5

[M+H-H2O]+

498.00426

205.9

[M+HCOO]-

560.00520

225.0

[M+CH3COO]-

574.02085

221.6

[M+Na-2H]-

535.98167

211.9

[M]+

515.00645

237.5

[M]-

515.00755

237.5

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-n-butylthiazole-2-one-4-chlorobenzylidene hydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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