PubChemLite - (5z)-5-{[3-(3-chloro-4-methoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-3-(3-ethoxypropyl)-2-thioxo-1,3-thiazolidin-4-one (C25H24ClN3O3S2)

Structural Information

Molecular Formula

SMILES

CCOCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)Cl)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C25H24ClN3O3S2/c1-3-32-13-7-12-28-24(30)22(34-25(28)33)15-18-16-29(19-8-5-4-6-9-19)27-23(18)17-10-11-21(31-2)20(26)14-17/h4-6,8-11,14-16H,3,7,12-13H2,1-2H3/b22-15-

InChIKey

NLSXDMCYDAHMII-JCMHNJIXSA-N

Compound name

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-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]+	514.10208	222.7
[M+Na]+	536.08402	233.0
[M-H]-	512.08752	232.6
[M+NH4]+	531.12862	231.2
[M+K]+	552.05796	223.9
[M+H-H2O]+	496.09206	214.8
[M+HCOO]-	558.09300	228.0
[M+CH3COO]-	572.10865	230.6
[M+Na-2H]-	534.06947	213.3
[M]+	513.09425	231.0
[M]-	513.09535	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.10208

222.7

[M+Na]+

536.08402

233.0

[M-H]-

512.08752

232.6

[M+NH4]+

531.12862

231.2

[M+K]+

552.05796

223.9

[M+H-H2O]+

496.09206

214.8

[M+HCOO]-

558.09300

228.0

[M+CH3COO]-

572.10865

230.6

[M+Na-2H]-

534.06947

213.3

[M]+

513.09425

231.0

[M]-

513.09535

231.0

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-chloro-4-methoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-3-(3-ethoxypropyl)-2-thioxo-1,3-thiazolidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe