PubChemLite - 624724-56-7 (C24H22ClN3O2S2)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)Cl)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C24H22ClN3O2S2/c1-15(2)13-27-23(29)21(32-24(27)31)12-17-14-28(18-7-5-4-6-8-18)26-22(17)16-9-10-20(30-3)19(25)11-16/h4-12,14-15H,13H2,1-3H3/b21-12-

InChIKey

ZDGMHSALNUAVTA-MTJSOVHGSA-N

Compound name

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-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	215.3
[M+Na]+	506.07342	226.2
[M-H]-	482.07692	225.6
[M+NH4]+	501.11802	225.2
[M+K]+	522.04736	217.2
[M+H-H2O]+	466.08146	208.0
[M+HCOO]-	528.08240	219.7
[M+CH3COO]-	542.09805	223.9
[M+Na-2H]-	504.05887	205.3
[M]+	483.08365	221.8
[M]-	483.08475	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.09148

215.3

[M+Na]+

506.07342

226.2

[M-H]-

482.07692

225.6

[M+NH4]+

501.11802

225.2

[M+K]+

522.04736

217.2

[M+H-H2O]+

466.08146

208.0

[M+HCOO]-

528.08240

219.7

[M+CH3COO]-

542.09805

223.9

[M+Na-2H]-

504.05887

205.3

[M]+

483.08365

221.8

[M]-

483.08475

221.8

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

624724-56-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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