PubChemLite - (5z)-2-(4-benzyl-1-piperazinyl)-5-{[3-(3-methyl-4-propoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-1,3-thiazol-4(5h)-one (C34H35N5O2S)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N=C(S3)N4CCN(CC4)CC5=CC=CC=C5)C6=CC=CC=C6)C

InChI

InChI=1S/C34H35N5O2S/c1-3-20-41-30-15-14-27(21-25(30)2)32-28(24-39(36-32)29-12-8-5-9-13-29)22-31-33(40)35-34(42-31)38-18-16-37(17-19-38)23-26-10-6-4-7-11-26/h4-15,21-22,24H,3,16-20,23H2,1-2H3/b31-22-

InChIKey

WLQPDFDMPDOQLZ-VAMRJTSQSA-N

Compound name

(5Z)-2-(4-benzylpiperazin-1-yl)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-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]+	578.25844	242.2
[M+Na]+	600.24038	247.9
[M-H]-	576.24388	254.2
[M+NH4]+	595.28498	242.4
[M+K]+	616.21432	237.9
[M+H-H2O]+	560.24842	228.5
[M+HCOO]-	622.24936	250.2
[M+CH3COO]-	636.26501	246.5
[M+Na-2H]-	598.22583	231.5
[M]+	577.25061	241.9
[M]-	577.25171	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.25844

242.2

[M+Na]+

600.24038

247.9

[M-H]-

576.24388

254.2

[M+NH4]+

595.28498

242.4

[M+K]+

616.21432

237.9

[M+H-H2O]+

560.24842

228.5

[M+HCOO]-

622.24936

250.2

[M+CH3COO]-

636.26501

246.5

[M+Na-2H]-

598.22583

231.5

[M]+

577.25061

241.9

[M]-

577.25171

241.9

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

(5z)-2-(4-benzyl-1-piperazinyl)-5-{[3-(3-methyl-4-propoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-1,3-thiazol-4(5h)-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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