PubChemLite - 623935-48-8 (C25H22ClN3OS2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C(=O)/C(=C/C3=CN(N=C3C4=CC=C(C=C4)Cl)C5=CC=CC=C5)/SC2=S

InChI

InChI=1S/C25H22ClN3OS2/c26-19-13-11-17(12-14-19)23-18(16-28(27-23)20-7-3-1-4-8-20)15-22-24(30)29(25(31)32-22)21-9-5-2-6-10-21/h1,3-4,7-8,11-16,21H,2,5-6,9-10H2/b22-15-

InChIKey

QCGCGCBAGLLHKM-JCMHNJIXSA-N

Compound name

(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-cyclohexyl-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]+	480.09658	215.8
[M+Na]+	502.07852	224.9
[M-H]-	478.08202	227.6
[M+NH4]+	497.12312	225.0
[M+K]+	518.05246	215.0
[M+H-H2O]+	462.08656	207.3
[M+HCOO]-	524.08750	218.2
[M+CH3COO]-	538.10315	223.2
[M+Na-2H]-	500.06397	205.7
[M]+	479.08875	215.1
[M]-	479.08985	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.09658

215.8

[M+Na]+

502.07852

224.9

[M-H]-

478.08202

227.6

[M+NH4]+

497.12312

225.0

[M+K]+

518.05246

215.0

[M+H-H2O]+

462.08656

207.3

[M+HCOO]-

524.08750

218.2

[M+CH3COO]-

538.10315

223.2

[M+Na-2H]-

500.06397

205.7

[M]+

479.08875

215.1

[M]-

479.08985

215.1

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

623935-48-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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