PubChemLite - 4-(6-bromo-3-coumarinyl)-3-ethylthiazole-2-one-2-hydroxy-5-bromobenzylidene hydrazone (C21H15Br2N3O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H15Br2N3O3S/c1-2-26-17(16-9-12-7-15(23)4-6-19(12)29-20(16)28)11-30-21(26)25-24-10-13-8-14(22)3-5-18(13)27/h3-11,27H,2H2,1H3/b24-10+,25-21-

InChIKey

NURHOKSSHRHKTI-PGHAKQTASA-N

Compound name

6-bromo-3-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-ethyl-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]+	547.92738	184.9
[M+Na]+	569.90932	197.3
[M-H]-	545.91282	198.4
[M+NH4]+	564.95392	197.1
[M+K]+	585.88326	182.0
[M+H-H2O]+	529.91736	190.7
[M+HCOO]-	591.91830	199.8
[M+CH3COO]-	605.93395	197.5
[M+Na-2H]-	567.89477	189.4
[M]+	546.91955	224.7
[M]-	546.92065	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.92738

184.9

[M+Na]+

569.90932

197.3

[M-H]-

545.91282

198.4

[M+NH4]+

564.95392

197.1

[M+K]+

585.88326

182.0

[M+H-H2O]+

529.91736

190.7

[M+HCOO]-

591.91830

199.8

[M+CH3COO]-

605.93395

197.5

[M+Na-2H]-

567.89477

189.4

[M]+

546.91955

224.7

[M]-

546.92065

224.7

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-ethylthiazole-2-one-2-hydroxy-5-bromobenzylidene hydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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