PubChemLite - 4-(3-coumarinyl)-3-allyllthiazole-2-one-2-hydroxy-5-bromobenzlidene hydrazone (C22H16BrN3O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H16BrN3O3S/c1-2-9-26-18(17-11-14-5-3-4-6-20(14)29-21(17)28)13-30-22(26)25-24-12-15-10-16(23)7-8-19(15)27/h2-8,10-13,27H,1,9H2/b24-12+,25-22-

InChIKey

LUAPEGYXEKKZDI-ZSXCPXBISA-N

Compound name

3-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-prop-2-enyl-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]+	482.01686	198.6
[M+Na]+	503.99880	212.8
[M-H]-	480.00230	213.3
[M+NH4]+	499.04340	211.7
[M+K]+	519.97274	199.3
[M+H-H2O]+	464.00684	195.8
[M+HCOO]-	526.00778	218.7
[M+CH3COO]-	540.02343	211.7
[M+Na-2H]-	501.98425	203.0
[M]+	481.00903	224.1
[M]-	481.01013	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.01686

198.6

[M+Na]+

503.99880

212.8

[M-H]-

480.00230

213.3

[M+NH4]+

499.04340

211.7

[M+K]+

519.97274

199.3

[M+H-H2O]+

464.00684

195.8

[M+HCOO]-

526.00778

218.7

[M+CH3COO]-

540.02343

211.7

[M+Na-2H]-

501.98425

203.0

[M]+

481.00903

224.1

[M]-

481.01013

224.1

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-allyllthiazole-2-one-2-hydroxy-5-bromobenzlidene hydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe