PubChemLite - (5z)-5-{[3-(3-fluoro-4-propoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-2-(4-methoxyphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one (C30H24FN5O3S)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N4C(=NC(=N4)C5=CC=C(C=C5)OC)S3)C6=CC=CC=C6)F

InChI

InChI=1S/C30H24FN5O3S/c1-3-15-39-25-14-11-20(16-24(25)31)27-21(18-35(33-27)22-7-5-4-6-8-22)17-26-29(37)36-30(40-26)32-28(34-36)19-9-12-23(38-2)13-10-19/h4-14,16-18H,3,15H2,1-2H3/b26-17-

InChIKey

ZVSUSVMORBKKTO-ONUIUJJFSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methoxyphenyl)-[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]+	554.16568	232.2
[M+Na]+	576.14762	245.7
[M-H]-	552.15112	245.4
[M+NH4]+	571.19222	237.6
[M+K]+	592.12156	236.8
[M+H-H2O]+	536.15566	221.3
[M+HCOO]-	598.15660	248.4
[M+CH3COO]-	612.17225	240.9
[M+Na-2H]-	574.13307	225.1
[M]+	553.15785	242.6
[M]-	553.15895	242.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.16568

232.2

[M+Na]+

576.14762

245.7

[M-H]-

552.15112

245.4

[M+NH4]+

571.19222

237.6

[M+K]+

592.12156

236.8

[M+H-H2O]+

536.15566

221.3

[M+HCOO]-

598.15660

248.4

[M+CH3COO]-

612.17225

240.9

[M+Na-2H]-

574.13307

225.1

[M]+

553.15785

242.6

[M]-

553.15895

242.6

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

(5z)-5-{[3-(3-fluoro-4-propoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-2-(4-methoxyphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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