PubChemLite - 623933-03-9 (C26H25N3O2S2)

Structural Information

Molecular Formula

SMILES

CCC(C)N1C(=O)/C(=C/C2=CN(N=C2C3=CC=C(C=C3)OCC=C)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C26H25N3O2S2/c1-4-15-31-22-13-11-19(12-14-22)24-20(17-28(27-24)21-9-7-6-8-10-21)16-23-25(30)29(18(3)5-2)26(32)33-23/h4,6-14,16-18H,1,5,15H2,2-3H3/b23-16-

InChIKey

KAWBQGIAGLTNNJ-KQWNVCNZSA-N

Compound name

(5Z)-3-butan-2-yl-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)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]+	476.14610	215.9
[M+Na]+	498.12804	224.9
[M-H]-	474.13154	225.5
[M+NH4]+	493.17264	224.8
[M+K]+	514.10198	215.8
[M+H-H2O]+	458.13608	207.8
[M+HCOO]-	520.13702	224.4
[M+CH3COO]-	534.15267	223.8
[M+Na-2H]-	496.11349	206.0
[M]+	475.13827	219.9
[M]-	475.13937	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.14610

215.9

[M+Na]+

498.12804

224.9

[M-H]-

474.13154

225.5

[M+NH4]+

493.17264

224.8

[M+K]+

514.10198

215.8

[M+H-H2O]+

458.13608

207.8

[M+HCOO]-

520.13702

224.4

[M+CH3COO]-

534.15267

223.8

[M+Na-2H]-

496.11349

206.0

[M]+

475.13827

219.9

[M]-

475.13937

219.9

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

623933-03-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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