PubChemLite - (5z)-5-{[3-(4-ethoxy-3-methylphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-2-(4-methoxyphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one (C30H25N5O3S)

Structural Information

Molecular Formula

SMILES

CCOC1=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)C

InChI

InChI=1S/C30H25N5O3S/c1-4-38-25-15-12-21(16-19(25)2)27-22(18-34(32-27)23-8-6-5-7-9-23)17-26-29(36)35-30(39-26)31-28(33-35)20-10-13-24(37-3)14-11-20/h5-18H,4H2,1-3H3/b26-17-

InChIKey

VXOHIECWSGXHLC-ONUIUJJFSA-N

Compound name

(5Z)-5-[[3-(4-ethoxy-3-methylphenyl)-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]+	536.17508	230.3
[M+Na]+	558.15702	243.8
[M-H]-	534.16052	244.8
[M+NH4]+	553.20162	236.5
[M+K]+	574.13096	235.4
[M+H-H2O]+	518.16506	220.4
[M+HCOO]-	580.16600	247.4
[M+CH3COO]-	594.18165	239.5
[M+Na-2H]-	556.14247	223.7
[M]+	535.16725	241.4
[M]-	535.16835	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.17508

230.3

[M+Na]+

558.15702

243.8

[M-H]-

534.16052

244.8

[M+NH4]+

553.20162

236.5

[M+K]+

574.13096

235.4

[M+H-H2O]+

518.16506

220.4

[M+HCOO]-

580.16600

247.4

[M+CH3COO]-

594.18165

239.5

[M+Na-2H]-

556.14247

223.7

[M]+

535.16725

241.4

[M]-

535.16835

241.4

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

(5z)-5-{[3-(4-ethoxy-3-methylphenyl)-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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