PubChemLite - 623935-36-4 (C29H24ClN3O2S2)

Structural Information

Molecular Formula

SMILES

CCCOC1=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/C29H24ClN3O2S2/c1-2-16-35-24-14-12-20(13-15-24)27-22(19-33(31-27)23-9-4-3-5-10-23)17-26-28(34)32(29(36)37-26)18-21-8-6-7-11-25(21)30/h3-15,17,19H,2,16,18H2,1H3/b26-17-

InChIKey

WNTQHIFYRGDBRI-ONUIUJJFSA-N

Compound name

(5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-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]+	546.10713	232.3
[M+Na]+	568.08907	242.8
[M-H]-	544.09257	245.0
[M+NH4]+	563.13367	239.1
[M+K]+	584.06301	232.2
[M+H-H2O]+	528.09711	223.3
[M+HCOO]-	590.09805	237.6
[M+CH3COO]-	604.11370	239.6
[M+Na-2H]-	566.07452	222.8
[M]+	545.09930	238.2
[M]-	545.10040	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.10713

232.3

[M+Na]+

568.08907

242.8

[M-H]-

544.09257

245.0

[M+NH4]+

563.13367

239.1

[M+K]+

584.06301

232.2

[M+H-H2O]+

528.09711

223.3

[M+HCOO]-

590.09805

237.6

[M+CH3COO]-

604.11370

239.6

[M+Na-2H]-

566.07452

222.8

[M]+

545.09930

238.2

[M]-

545.10040

238.2

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

623935-36-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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