PubChemLite - 623935-33-1 (C30H26ClN3O2S2)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CC=C4Cl)C5=CC=CC=C5

InChI

InChI=1S/C30H26ClN3O2S2/c1-2-3-17-36-25-15-13-21(14-16-25)28-23(20-34(32-28)24-10-5-4-6-11-24)18-27-29(35)33(30(37)38-27)19-22-9-7-8-12-26(22)31/h4-16,18,20H,2-3,17,19H2,1H3/b27-18-

InChIKey

GCZOQDRMNRGYOM-IMRQLAEWSA-N

Compound name

(5Z)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[(2-chlorophenyl)methyl]-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]+	560.12278	236.0
[M+Na]+	582.10472	246.0
[M-H]-	558.10822	248.5
[M+NH4]+	577.14932	242.2
[M+K]+	598.07866	235.2
[M+H-H2O]+	542.11276	226.8
[M+HCOO]-	604.11370	240.9
[M+CH3COO]-	618.12935	242.9
[M+Na-2H]-	580.09017	226.1
[M]+	559.11495	242.2
[M]-	559.11605	242.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.12278

236.0

[M+Na]+

582.10472

246.0

[M-H]-

558.10822

248.5

[M+NH4]+

577.14932

242.2

[M+K]+

598.07866

235.2

[M+H-H2O]+

542.11276

226.8

[M+HCOO]-

604.11370

240.9

[M+CH3COO]-

618.12935

242.9

[M+Na-2H]-

580.09017

226.1

[M]+

559.11495

242.2

[M]-

559.11605

242.2

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

623935-33-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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