PubChemLite - 4-(3-coumarinyl)-3-benzyl-4-thiazolin-2-one 2-hydroxy-5-bromobenzylidenehydrazone (C26H18BrN3O3S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN\2C(=CS/C2=N\N=C\C3=C(C=CC(=C3)Br)O)C4=CC5=CC=CC=C5OC4=O

InChI

InChI=1S/C26H18BrN3O3S/c27-20-10-11-23(31)19(12-20)14-28-29-26-30(15-17-6-2-1-3-7-17)22(16-34-26)21-13-18-8-4-5-9-24(18)33-25(21)32/h1-14,16,31H,15H2/b28-14+,29-26-

InChIKey

DZSXBVXCJOGJAA-IGNUBMMTSA-N

Compound name

3-[(2Z)-3-benzyl-2-[(E)-(5-bromo-2-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]+	532.03248	212.9
[M+Na]+	554.01442	225.9
[M-H]-	530.01792	230.0
[M+NH4]+	549.05902	223.3
[M+K]+	569.98836	213.2
[M+H-H2O]+	514.02246	209.3
[M+HCOO]-	576.02340	232.5
[M+CH3COO]-	590.03905	224.9
[M+Na-2H]-	551.99987	217.2
[M]+	531.02465	237.4
[M]-	531.02575	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.03248

212.9

[M+Na]+

554.01442

225.9

[M-H]-

530.01792

230.0

[M+NH4]+

549.05902

223.3

[M+K]+

569.98836

213.2

[M+H-H2O]+

514.02246

209.3

[M+HCOO]-

576.02340

232.5

[M+CH3COO]-

590.03905

224.9

[M+Na-2H]-

551.99987

217.2

[M]+

531.02465

237.4

[M]-

531.02575

237.4

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-benzyl-4-thiazolin-2-one 2-hydroxy-5-bromobenzylidenehydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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