PubChemLite - 624725-97-9 (C27H23N3O3S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC(=CC=C4)OC5=CC=CC=C5)/SC3=N2

InChI

InChI=1S/C27H23N3O3S/c1-2-3-16-32-21-14-12-20(13-15-21)25-28-27-30(29-25)26(31)24(34-27)18-19-8-7-11-23(17-19)33-22-9-5-4-6-10-22/h4-15,17-18H,2-3,16H2,1H3/b24-18+

InChIKey

PINIGHANXXFWFQ-HKOYGPOVSA-N

Compound name

(5E)-2-(4-butoxyphenyl)-5-[(3-phenoxyphenyl)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]+	470.15331	214.8
[M+Na]+	492.13525	225.7
[M-H]-	468.13875	226.4
[M+NH4]+	487.17985	224.1
[M+K]+	508.10919	217.6
[M+H-H2O]+	452.14329	204.5
[M+HCOO]-	514.14423	232.4
[M+CH3COO]-	528.15988	224.3
[M+Na-2H]-	490.12070	212.4
[M]+	469.14548	223.2
[M]-	469.14658	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.15331

214.8

[M+Na]+

492.13525

225.7

[M-H]-

468.13875

226.4

[M+NH4]+

487.17985

224.1

[M+K]+

508.10919

217.6

[M+H-H2O]+

452.14329

204.5

[M+HCOO]-

514.14423

232.4

[M+CH3COO]-

528.15988

224.3

[M+Na-2H]-

490.12070

212.4

[M]+

469.14548

223.2

[M]-

469.14658

223.2

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

624725-97-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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