PubChemLite - 623935-98-8 (C29H24ClN3O3S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCN2C(=O)/C(=C/C3=CN(N=C3C4=CC=C(C=C4)Cl)C5=CC=CC=C5)/SC2=S)OC

InChI

InChI=1S/C29H24ClN3O3S2/c1-35-24-13-8-19(16-25(24)36-2)14-15-32-28(34)26(38-29(32)37)17-21-18-33(23-6-4-3-5-7-23)31-27(21)20-9-11-22(30)12-10-20/h3-13,16-18H,14-15H2,1-2H3/b26-17-

InChIKey

WYOKZRWBEBLNBI-ONUIUJJFSA-N

Compound name

(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-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]+	562.10208	235.4
[M+Na]+	584.08402	246.1
[M-H]-	560.08752	248.5
[M+NH4]+	579.12862	241.7
[M+K]+	600.05796	236.3
[M+H-H2O]+	544.09206	226.6
[M+HCOO]-	606.09300	240.8
[M+CH3COO]-	620.10865	242.8
[M+Na-2H]-	582.06947	225.8
[M]+	561.09425	243.0
[M]-	561.09535	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.10208

235.4

[M+Na]+

584.08402

246.1

[M-H]-

560.08752

248.5

[M+NH4]+

579.12862

241.7

[M+K]+

600.05796

236.3

[M+H-H2O]+

544.09206

226.6

[M+HCOO]-

606.09300

240.8

[M+CH3COO]-

620.10865

242.8

[M+Na-2H]-

582.06947

225.8

[M]+

561.09425

243.0

[M]-

561.09535

243.0

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

623935-98-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe