PubChemLite - 2-chloro-4-[5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]-2-furyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid (C22H10Cl2F3NO4S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C(F)(F)F)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)C4=CC(=C(C=C4)C(=O)O)Cl)Cl

InChI

InChI=1S/C22H10Cl2F3NO4S2/c23-15-5-1-10(22(25,26)27)7-14(15)17-6-3-12(32-17)9-18-19(29)28(21(33)34-18)11-2-4-13(20(30)31)16(24)8-11/h1-9H,(H,30,31)

InChIKey

LKRDSWJCRYLPOA-UHFFFAOYSA-N

Compound name

2-chloro-4-[5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]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]+	543.94533	218.6
[M+Na]+	565.92727	230.4
[M-H]-	541.93077	227.2
[M+NH4]+	560.97187	227.2
[M+K]+	581.90121	222.2
[M+H-H2O]+	525.93531	212.4
[M+HCOO]-	587.93625	215.3
[M+CH3COO]-	601.95190	226.4
[M+Na-2H]-	563.91272	210.0
[M]+	542.93750	223.1
[M]-	542.93860	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.94533

218.6

[M+Na]+

565.92727

230.4

[M-H]-

541.93077

227.2

[M+NH4]+

560.97187

227.2

[M+K]+

581.90121

222.2

[M+H-H2O]+

525.93531

212.4

[M+HCOO]-

587.93625

215.3

[M+CH3COO]-

601.95190

226.4

[M+Na-2H]-

563.91272

210.0

[M]+

542.93750

223.1

[M]-

542.93860

223.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe