PubChemLite - 4-(6-bromo-3-coumarinyl)-3-ethylthiazole-2-one-3-ethoxy-4-hydroxybenzylidene hydrazone (C23H20BrN3O4S)

Structural Information

Molecular Formula

SMILES

CCN\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/C23H20BrN3O4S/c1-3-27-18(17-11-15-10-16(24)6-8-20(15)31-22(17)29)13-32-23(27)26-25-12-14-5-7-19(28)21(9-14)30-4-2/h5-13,28H,3-4H2,1-2H3/b25-12+,26-23-

InChIKey

ZXMDESRLQIOZMZ-KZHFWBEPSA-N

Compound name

6-bromo-3-[(2Z)-2-[(E)-(3-ethoxy-4-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]+	514.04305	206.6
[M+Na]+	536.02499	220.2
[M-H]-	512.02849	221.3
[M+NH4]+	531.06959	218.5
[M+K]+	551.99893	208.0
[M+H-H2O]+	496.03303	203.3
[M+HCOO]-	558.03397	226.1
[M+CH3COO]-	572.04962	219.2
[M+Na-2H]-	534.01044	210.0
[M]+	513.03522	234.5
[M]-	513.03632	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.04305

206.6

[M+Na]+

536.02499

220.2

[M-H]-

512.02849

221.3

[M+NH4]+

531.06959

218.5

[M+K]+

551.99893

208.0

[M+H-H2O]+

496.03303

203.3

[M+HCOO]-

558.03397

226.1

[M+CH3COO]-

572.04962

219.2

[M+Na-2H]-

534.01044

210.0

[M]+

513.03522

234.5

[M]-

513.03632

234.5

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-ethylthiazole-2-one-3-ethoxy-4-hydroxybenzylidene hydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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