PubChemLite - 624724-02-3 (C24H22ClN3O2S2)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)Cl)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C24H22ClN3O2S2/c1-3-4-12-27-23(29)21(32-24(27)31)14-17-15-28(18-8-6-5-7-9-18)26-22(17)16-10-11-20(30-2)19(25)13-16/h5-11,13-15H,3-4,12H2,1-2H3/b21-14-

InChIKey

LUBYMFYBYZTHIN-STZFKDTASA-N

Compound name

(5Z)-3-butyl-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-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]+	484.09148	216.2
[M+Na]+	506.07342	227.5
[M-H]-	482.07692	226.3
[M+NH4]+	501.11802	226.1
[M+K]+	522.04736	217.8
[M+H-H2O]+	466.08146	208.5
[M+HCOO]-	528.08240	221.6
[M+CH3COO]-	542.09805	224.8
[M+Na-2H]-	504.05887	206.8
[M]+	483.08365	223.0
[M]-	483.08475	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.09148

216.2

[M+Na]+

506.07342

227.5

[M-H]-

482.07692

226.3

[M+NH4]+

501.11802

226.1

[M+K]+

522.04736

217.8

[M+H-H2O]+

466.08146

208.5

[M+HCOO]-

528.08240

221.6

[M+CH3COO]-

542.09805

224.8

[M+Na-2H]-

504.05887

206.8

[M]+

483.08365

223.0

[M]-

483.08475

223.0

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

624724-02-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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