PubChemLite - 6-((5z)-5-{[3-(4-ethoxy-3-fluorophenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)hexanoic acid (C27H26FN3O4S2)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCCCC(=O)O)C4=CC=CC=C4)F

InChI

InChI=1S/C27H26FN3O4S2/c1-2-35-22-13-12-18(15-21(22)28)25-19(17-31(29-25)20-9-5-3-6-10-20)16-23-26(34)30(27(36)37-23)14-8-4-7-11-24(32)33/h3,5-6,9-10,12-13,15-17H,2,4,7-8,11,14H2,1H3,(H,32,33)/b23-16-

InChIKey

NUQSJTCNFNHUOO-KQWNVCNZSA-N

Compound name

6-[(5Z)-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

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]+	540.14218	226.8
[M+Na]+	562.12412	234.5
[M-H]-	538.12762	233.7
[M+NH4]+	557.16872	232.2
[M+K]+	578.09806	225.5
[M+H-H2O]+	522.13216	218.1
[M+HCOO]-	584.13310	232.8
[M+CH3COO]-	598.14875	241.7
[M+Na-2H]-	560.10957	216.3
[M]+	539.13435	231.5
[M]-	539.13545	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.14218

226.8

[M+Na]+

562.12412

234.5

[M-H]-

538.12762

233.7

[M+NH4]+

557.16872

232.2

[M+K]+

578.09806

225.5

[M+H-H2O]+

522.13216

218.1

[M+HCOO]-

584.13310

232.8

[M+CH3COO]-

598.14875

241.7

[M+Na-2H]-

560.10957

216.3

[M]+

539.13435

231.5

[M]-

539.13545

231.5

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

6-((5z)-5-{[3-(4-ethoxy-3-fluorophenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)hexanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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