PubChemLite - 624725-99-1 (C26H28BrN3O3S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCOC1=C(C=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2)OC

InChI

InChI=1S/C26H28BrN3O3S/c1-3-4-5-6-7-8-15-33-21-14-9-18(16-22(21)32-2)17-23-25(31)30-26(34-23)28-24(29-30)19-10-12-20(27)13-11-19/h9-14,16-17H,3-8,15H2,1-2H3/b23-17+

InChIKey

CNJQPMDVVKQWKL-HAVVHWLPSA-N

Compound name

(5E)-2-(4-bromophenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-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]+	542.11073	216.5
[M+Na]+	564.09267	229.8
[M-H]-	540.09617	227.2
[M+NH4]+	559.13727	228.2
[M+K]+	580.06661	215.9
[M+H-H2O]+	524.10071	214.6
[M+HCOO]-	586.10165	231.5
[M+CH3COO]-	600.11730	227.6
[M+Na-2H]-	562.07812	214.2
[M]+	541.10290	245.6
[M]-	541.10400	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.11073

216.5

[M+Na]+

564.09267

229.8

[M-H]-

540.09617

227.2

[M+NH4]+

559.13727

228.2

[M+K]+

580.06661

215.9

[M+H-H2O]+

524.10071

214.6

[M+HCOO]-

586.10165

231.5

[M+CH3COO]-

600.11730

227.6

[M+Na-2H]-

562.07812

214.2

[M]+

541.10290

245.6

[M]-

541.10400

245.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

624725-99-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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