PubChemLite - 624723-84-8 (C33H41N3O3S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C33H41N3O3S2/c1-4-5-6-7-8-9-10-11-12-16-21-35-32(37)30(41-33(35)40)23-26-24-36(27-17-14-13-15-18-27)34-31(26)25-19-20-28(38-2)29(22-25)39-3/h13-15,17-20,22-24H,4-12,16,21H2,1-3H3/b30-23-

InChIKey

PTSHIUPRDDOBDH-WMMMYUQOSA-N

Compound name

(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-dodecyl-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]+	592.26618	245.4
[M+Na]+	614.24812	251.5
[M-H]-	590.25162	253.7
[M+NH4]+	609.29272	249.8
[M+K]+	630.22206	241.8
[M+H-H2O]+	574.25616	235.9
[M+HCOO]-	636.25710	252.7
[M+CH3COO]-	650.27275	255.4
[M+Na-2H]-	612.23357	233.4
[M]+	591.25835	254.2
[M]-	591.25945	254.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.26618

245.4

[M+Na]+

614.24812

251.5

[M-H]-

590.25162

253.7

[M+NH4]+

609.29272

249.8

[M+K]+

630.22206

241.8

[M+H-H2O]+

574.25616

235.9

[M+HCOO]-

636.25710

252.7

[M+CH3COO]-

650.27275

255.4

[M+Na-2H]-

612.23357

233.4

[M]+

591.25835

254.2

[M]-

591.25945

254.2

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

624723-84-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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