PubChemLite - 4-(3-coumarinyl)-3-(n-butyl)thiazole-2-one-2-hydroxy-5-bromobenzlidene hydrazone (C23H20BrN3O3S)

Structural Information

Molecular Formula

SMILES

CCCCN\1C(=CS/C1=N\N=C\C2=C(C=CC(=C2)Br)O)C3=CC4=CC=CC=C4OC3=O

InChI

InChI=1S/C23H20BrN3O3S/c1-2-3-10-27-19(18-12-15-6-4-5-7-21(15)30-22(18)29)14-31-23(27)26-25-13-16-11-17(24)8-9-20(16)28/h4-9,11-14,28H,2-3,10H2,1H3/b25-13+,26-23-

InChIKey

JOZHPGBWDDBNBT-SCHRPIHLSA-N

Compound name

3-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-butyl-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]+	498.04818	203.7
[M+Na]+	520.03012	217.1
[M-H]-	496.03362	218.1
[M+NH4]+	515.07472	216.1
[M+K]+	536.00406	204.0
[M+H-H2O]+	480.03816	200.5
[M+HCOO]-	542.03910	223.2
[M+CH3COO]-	556.05475	216.3
[M+Na-2H]-	518.01557	207.5
[M]+	497.04035	230.1
[M]-	497.04145	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.04818

203.7

[M+Na]+

520.03012

217.1

[M-H]-

496.03362

218.1

[M+NH4]+

515.07472

216.1

[M+K]+

536.00406

204.0

[M+H-H2O]+

480.03816

200.5

[M+HCOO]-

542.03910

223.2

[M+CH3COO]-

556.05475

216.3

[M+Na-2H]-

518.01557

207.5

[M]+

497.04035

230.1

[M]-

497.04145

230.1

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-(n-butyl)thiazole-2-one-2-hydroxy-5-bromobenzlidene hydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe