PubChemLite - 3-[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-furyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoic acid (C19H11F6NO4S2)

Structural Information

Molecular Formula

SMILES

C1=C(OC(=C1)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C=C3C(=O)N(C(=S)S3)CCC(=O)O

InChI

InChI=1S/C19H11F6NO4S2/c20-18(21,22)10-5-9(6-11(7-10)19(23,24)25)13-2-1-12(30-13)8-14-16(29)26(17(31)32-14)4-3-15(27)28/h1-2,5-8H,3-4H2,(H,27,28)

InChIKey

LTKIFHONEMVJKE-UHFFFAOYSA-N

Compound name

3-[5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic 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]+	496.01064	204.5
[M+Na]+	517.99258	214.3
[M-H]-	493.99608	205.5
[M+NH4]+	513.03718	213.2
[M+K]+	533.96652	207.5
[M+H-H2O]+	478.00062	195.3
[M+HCOO]-	540.00156	205.4
[M+CH3COO]-	554.01721	229.3
[M+Na-2H]-	515.97803	197.3
[M]+	495.00281	201.9
[M]-	495.00391	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.01064

204.5

[M+Na]+

517.99258

214.3

[M-H]-

493.99608

205.5

[M+NH4]+

513.03718

213.2

[M+K]+

533.96652

207.5

[M+H-H2O]+

478.00062

195.3

[M+HCOO]-

540.00156

205.4

[M+CH3COO]-

554.01721

229.3

[M+Na-2H]-

515.97803

197.3

[M]+

495.00281

201.9

[M]-

495.00391

201.9

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

3-[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-furyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe