PubChemLite - (5z)-5-{[3-(4-fluorophenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-3-heptyl-2-thioxo-1,3-thiazolidin-4-one (C26H26FN3OS2)

Structural Information

Molecular Formula

SMILES

CCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC=C(C=C3)F)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C26H26FN3OS2/c1-2-3-4-5-9-16-29-25(31)23(33-26(29)32)17-20-18-30(22-10-7-6-8-11-22)28-24(20)19-12-14-21(27)15-13-19/h6-8,10-15,17-18H,2-5,9,16H2,1H3/b23-17-

InChIKey

DEVQGNIHLZSYAN-QJOMJCCJSA-N

Compound name

(5Z)-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-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]+	480.15743	214.7
[M+Na]+	502.13937	224.3
[M-H]-	478.14287	222.7
[M+NH4]+	497.18397	223.8
[M+K]+	518.11331	214.1
[M+H-H2O]+	462.14741	205.3
[M+HCOO]-	524.14835	223.0
[M+CH3COO]-	538.16400	222.4
[M+Na-2H]-	500.12482	204.8
[M]+	479.14960	217.7
[M]-	479.15070	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.15743

214.7

[M+Na]+

502.13937

224.3

[M-H]-

478.14287

222.7

[M+NH4]+

497.18397

223.8

[M+K]+

518.11331

214.1

[M+H-H2O]+

462.14741

205.3

[M+HCOO]-

524.14835

223.0

[M+CH3COO]-

538.16400

222.4

[M+Na-2H]-

500.12482

204.8

[M]+

479.14960

217.7

[M]-

479.15070

217.7

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

(5z)-5-{[3-(4-fluorophenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-3-heptyl-2-thioxo-1,3-thiazolidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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