PubChemLite - 624726-01-8 (C25H26BrN3O3S)

Structural Information

Molecular Formula

SMILES

CCCCCCCOC1=C(C=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2)OC

InChI

InChI=1S/C25H26BrN3O3S/c1-3-4-5-6-7-14-32-20-13-8-17(15-21(20)31-2)16-22-24(30)29-25(33-22)27-23(28-29)18-9-11-19(26)12-10-18/h8-13,15-16H,3-7,14H2,1-2H3/b22-16+

InChIKey

PZMBWQUSAQTLQF-CJLVFECKSA-N

Compound name

(5E)-2-(4-bromophenyl)-5-[(4-heptoxy-3-methoxyphenyl)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]+	528.09508	212.4
[M+Na]+	550.07702	226.2
[M-H]-	526.08052	223.2
[M+NH4]+	545.12162	224.6
[M+K]+	566.05096	212.4
[M+H-H2O]+	510.08506	210.7
[M+HCOO]-	572.08600	227.7
[M+CH3COO]-	586.10165	223.9
[M+Na-2H]-	548.06247	210.5
[M]+	527.08725	241.2
[M]-	527.08835	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.09508

212.4

[M+Na]+

550.07702

226.2

[M-H]-

526.08052

223.2

[M+NH4]+

545.12162

224.6

[M+K]+

566.05096

212.4

[M+H-H2O]+

510.08506

210.7

[M+HCOO]-

572.08600

227.7

[M+CH3COO]-

586.10165

223.9

[M+Na-2H]-

548.06247

210.5

[M]+

527.08725

241.2

[M]-

527.08835

241.2

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

624726-01-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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