PubChemLite - (5z)-2-(4-ethoxyphenyl)-5-{[3-(4-methylphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one (C29H23N5O2S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C/C4=CN(N=C4C5=CC=C(C=C5)C)C6=CC=CC=C6)/SC3=N2

InChI

InChI=1S/C29H23N5O2S/c1-3-36-24-15-13-21(14-16-24)27-30-29-34(32-27)28(35)25(37-29)17-22-18-33(23-7-5-4-6-8-23)31-26(22)20-11-9-19(2)10-12-20/h4-18H,3H2,1-2H3/b25-17-

InChIKey

AAGDJNGEEFSXJX-UQQQWYQISA-N

Compound name

(5Z)-2-(4-ethoxyphenyl)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]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]+	506.16454	222.9
[M+Na]+	528.14648	236.8
[M-H]-	504.14998	237.2
[M+NH4]+	523.19108	230.3
[M+K]+	544.12042	227.7
[M+H-H2O]+	488.15452	213.0
[M+HCOO]-	550.15546	240.4
[M+CH3COO]-	564.17111	232.6
[M+Na-2H]-	526.13193	217.1
[M]+	505.15671	232.2
[M]-	505.15781	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.16454

222.9

[M+Na]+

528.14648

236.8

[M-H]-

504.14998

237.2

[M+NH4]+

523.19108

230.3

[M+K]+

544.12042

227.7

[M+H-H2O]+

488.15452

213.0

[M+HCOO]-

550.15546

240.4

[M+CH3COO]-

564.17111

232.6

[M+Na-2H]-

526.13193

217.1

[M]+

505.15671

232.2

[M]-

505.15781

232.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe