PubChemLite - 4-(6-bromo-3-coumarinyl)-3-allylthiazole-2-one-2-hydroxy-5-bromobenzylidene hydrazone (C22H15Br2N3O3S)

Structural Information

Molecular Formula

SMILES

C=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/C22H15Br2N3O3S/c1-2-7-27-18(17-10-13-8-16(24)4-6-20(13)30-21(17)29)12-31-22(27)26-25-11-14-9-15(23)3-5-19(14)28/h2-6,8-12,28H,1,7H2/b25-11+,26-22-

InChIKey

WSWNIEMHUBSEGH-WTGFGITCSA-N

Compound name

6-bromo-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]+	559.92738	187.8
[M+Na]+	581.90932	200.0
[M-H]-	557.91282	201.2
[M+NH4]+	576.95392	199.6
[M+K]+	597.88326	184.2
[M+H-H2O]+	541.91736	193.5
[M+HCOO]-	603.91830	202.6
[M+CH3COO]-	617.93395	200.0
[M+Na-2H]-	579.89477	192.0
[M]+	558.91955	227.3
[M]-	558.92065	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.92738

187.8

[M+Na]+

581.90932

200.0

[M-H]-

557.91282

201.2

[M+NH4]+

576.95392

199.6

[M+K]+

597.88326

184.2

[M+H-H2O]+

541.91736

193.5

[M+HCOO]-

603.91830

202.6

[M+CH3COO]-

617.93395

200.0

[M+Na-2H]-

579.89477

192.0

[M]+

558.91955

227.3

[M]-

558.92065

227.3

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-allylthiazole-2-one-2-hydroxy-5-bromobenzylidene hydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe