PubChemLite - 4-(6-bromo-3-coumarinyl)-3-n-butylthiazole-2-one-3-ethoxy-4-hydroxybenzylidene hydrazone (C25H24BrN3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H24BrN3O4S/c1-3-5-10-29-20(19-13-17-12-18(26)7-9-22(17)33-24(19)31)15-34-25(29)28-27-14-16-6-8-21(30)23(11-16)32-4-2/h6-9,11-15,30H,3-5,10H2,1-2H3/b27-14+,28-25-

InChIKey

DKXOFXAWYGOKCZ-CJVXNKBJSA-N

Compound name

6-bromo-3-[(2Z)-3-butyl-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]+	542.07438	215.2
[M+Na]+	564.05632	227.8
[M-H]-	540.05982	229.4
[M+NH4]+	559.10092	225.9
[M+K]+	580.03026	215.2
[M+H-H2O]+	524.06436	211.4
[M+HCOO]-	586.06530	234.0
[M+CH3COO]-	600.08095	245.7
[M+Na-2H]-	562.04177	217.6
[M]+	541.06655	243.6
[M]-	541.06765	243.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.07438

215.2

[M+Na]+

564.05632

227.8

[M-H]-

540.05982

229.4

[M+NH4]+

559.10092

225.9

[M+K]+

580.03026

215.2

[M+H-H2O]+

524.06436

211.4

[M+HCOO]-

586.06530

234.0

[M+CH3COO]-

600.08095

245.7

[M+Na-2H]-

562.04177

217.6

[M]+

541.06655

243.6

[M]-

541.06765

243.6

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-3-ethoxy-4-hydroxybenzylidene hydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe