PubChemLite - 4-[5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridyl]-2-furyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid (C21H10ClF3N2O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)O)N2C(=O)C(=CC3=CC=C(O3)C4=C(C=C(C=N4)C(F)(F)F)Cl)SC2=S

InChI

InChI=1S/C21H10ClF3N2O4S2/c22-14-7-11(21(23,24)25)9-26-17(14)15-6-5-13(31-15)8-16-18(28)27(20(32)33-16)12-3-1-10(2-4-12)19(29)30/h1-9H,(H,29,30)

InChIKey

YQNBKPVAOYRVOQ-UHFFFAOYSA-N

Compound name

4-[5-[[5-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic 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]+	510.97954	212.5
[M+Na]+	532.96148	224.1
[M-H]-	508.96498	220.1
[M+NH4]+	528.00608	220.2
[M+K]+	548.93542	216.2
[M+H-H2O]+	492.96952	204.9
[M+HCOO]-	554.97046	213.1
[M+CH3COO]-	568.98611	220.5
[M+Na-2H]-	530.94693	204.9
[M]+	509.97171	215.3
[M]-	509.97281	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.97954

212.5

[M+Na]+

532.96148

224.1

[M-H]-

508.96498

220.1

[M+NH4]+

528.00608

220.2

[M+K]+

548.93542

216.2

[M+H-H2O]+

492.96952

204.9

[M+HCOO]-

554.97046

213.1

[M+CH3COO]-

568.98611

220.5

[M+Na-2H]-

530.94693

204.9

[M]+

509.97171

215.3

[M]-

509.97281

215.3

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

4-[5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridyl]-2-furyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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