PubChemLite - 4-(6-bromo-3-coumarinyl)-3-n-butylthiazole-2-one-2-hydroxy-5-bromobenzylidene hydrazone (C23H19Br2N3O3S)

Structural Information

Molecular Formula

SMILES

CCCCN\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/C23H19Br2N3O3S/c1-2-3-8-28-19(18-11-14-9-17(25)5-7-21(14)31-22(18)30)13-32-23(28)27-26-12-15-10-16(24)4-6-20(15)29/h4-7,9-13,29H,2-3,8H2,1H3/b26-12+,27-23-

InChIKey

HMMZNGQJBDGNEX-NTWZCJKESA-N

Compound name

6-bromo-3-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-butyl-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]+	575.95868	192.5
[M+Na]+	597.94062	204.1
[M-H]-	573.94412	205.7
[M+NH4]+	592.98522	203.8
[M+K]+	613.91456	188.6
[M+H-H2O]+	557.94866	198.0
[M+HCOO]-	619.94960	206.9
[M+CH3COO]-	633.96525	204.3
[M+Na-2H]-	595.92607	196.2
[M]+	574.95085	232.8
[M]-	574.95195	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.95868

192.5

[M+Na]+

597.94062

204.1

[M-H]-

573.94412

205.7

[M+NH4]+

592.98522

203.8

[M+K]+

613.91456

188.6

[M+H-H2O]+

557.94866

198.0

[M+HCOO]-

619.94960

206.9

[M+CH3COO]-

633.96525

204.3

[M+Na-2H]-

595.92607

196.2

[M]+

574.95085

232.8

[M]-

574.95195

232.8

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-n-butylthiazole-2-one-2-hydroxy-5-bromobenzylidene hydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe