PubChemLite - 4-[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-furyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid (C23H11F6NO4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H11F6NO4S2/c24-22(25,26)13-7-12(8-14(9-13)23(27,28)29)17-6-5-16(34-17)10-18-19(31)30(21(35)36-18)15-3-1-11(2-4-15)20(32)33/h1-10H,(H,32,33)

InChIKey

VOKFQQYBDPILQK-UHFFFAOYSA-N

Compound name

4-[5-[[5-[3,5-bis(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]+	544.01064	218.1
[M+Na]+	565.99258	228.5
[M-H]-	541.99608	222.5
[M+NH4]+	561.03718	224.7
[M+K]+	581.96652	220.9
[M+H-H2O]+	526.00062	208.2
[M+HCOO]-	588.00156	219.3
[M+CH3COO]-	602.01721	238.1
[M+Na-2H]-	563.97803	210.6
[M]+	543.00281	215.3
[M]-	543.00391	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.01064

218.1

[M+Na]+

565.99258

228.5

[M-H]-

541.99608

222.5

[M+NH4]+

561.03718

224.7

[M+K]+

581.96652

220.9

[M+H-H2O]+

526.00062

208.2

[M+HCOO]-

588.00156

219.3

[M+CH3COO]-

602.01721

238.1

[M+Na-2H]-

563.97803

210.6

[M]+

543.00281

215.3

[M]-

543.00391

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-[3,5-bis(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

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