PubChemLite - 4-(6-bromo-3-coumarinyl)-3-cyclohexyl-4-thiazoline-2-one-p-bromobenzylidenehydrazone (C25H21Br2N3O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N\2C(=CS/C2=N/N=C/C3=CC=C(C=C3)Br)C4=CC5=C(C=CC(=C5)Br)OC4=O

InChI

InChI=1S/C25H21Br2N3O2S/c26-18-8-6-16(7-9-18)14-28-29-25-30(20-4-2-1-3-5-20)22(15-33-25)21-13-17-12-19(27)10-11-23(17)32-24(21)31/h6-15,20H,1-5H2/b28-14+,29-25+

InChIKey

HANGCIBFHYRFFD-ROICTWQNSA-N

Compound name

6-bromo-3-[(2E)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-3-cyclohexyl-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]+	585.97938	198.2
[M+Na]+	607.96132	207.8
[M-H]-	583.96482	213.5
[M+NH4]+	603.00592	209.0
[M+K]+	623.93526	193.5
[M+H-H2O]+	567.96936	204.1
[M+HCOO]-	629.97030	211.0
[M+CH3COO]-	643.98595	209.1
[M+Na-2H]-	605.94677	201.0
[M]+	584.97155	233.9
[M]-	584.97265	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.97938

198.2

[M+Na]+

607.96132

207.8

[M-H]-

583.96482

213.5

[M+NH4]+

603.00592

209.0

[M+K]+

623.93526

193.5

[M+H-H2O]+

567.96936

204.1

[M+HCOO]-

629.97030

211.0

[M+CH3COO]-

643.98595

209.1

[M+Na-2H]-

605.94677

201.0

[M]+

584.97155

233.9

[M]-

584.97265

233.9

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-cyclohexyl-4-thiazoline-2-one-p-bromobenzylidenehydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe