PubChemLite - 624724-59-0 (C24H22ClN3O3S2)

Structural Information

Molecular Formula

SMILES

COCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)Cl)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C24H22ClN3O3S2/c1-30-12-6-11-27-23(29)21(33-24(27)32)14-17-15-28(18-7-4-3-5-8-18)26-22(17)16-9-10-20(31-2)19(25)13-16/h3-5,7-10,13-15H,6,11-12H2,1-2H3/b21-14-

InChIKey

OIJFMXRIWNEKSK-STZFKDTASA-N

Compound name

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-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]+	500.08638	218.9
[M+Na]+	522.06832	229.7
[M-H]-	498.07182	229.0
[M+NH4]+	517.11292	228.0
[M+K]+	538.04226	220.8
[M+H-H2O]+	482.07636	211.2
[M+HCOO]-	544.07730	224.5
[M+CH3COO]-	558.09295	227.2
[M+Na-2H]-	520.05377	209.9
[M]+	499.07855	226.9
[M]-	499.07965	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.08638

218.9

[M+Na]+

522.06832

229.7

[M-H]-

498.07182

229.0

[M+NH4]+

517.11292

228.0

[M+K]+

538.04226

220.8

[M+H-H2O]+

482.07636

211.2

[M+HCOO]-

544.07730

224.5

[M+CH3COO]-

558.09295

227.2

[M+Na-2H]-

520.05377

209.9

[M]+

499.07855

226.9

[M]-

499.07965

226.9

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

624724-59-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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