PubChemLite - (5e)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (C26H18F3N3O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N3C(=O)/C(=C\C4=CC=C(O4)C5=CC(=CC=C5)C(F)(F)F)/SC3=S

InChI

InChI=1S/C26H18F3N3O3S2/c1-15-22(24(34)32(30(15)2)18-9-4-3-5-10-18)31-23(33)21(37-25(31)36)14-19-11-12-20(35-19)16-7-6-8-17(13-16)26(27,28)29/h3-14H,1-2H3/b21-14+

InChIKey

YASDDUISSVJYEF-KGENOOAVSA-N

Compound name

(5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one

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]+	542.08144	226.6
[M+Na]+	564.06338	241.0
[M-H]-	540.06688	239.1
[M+NH4]+	559.10798	234.3
[M+K]+	580.03732	233.0
[M+H-H2O]+	524.07142	219.1
[M+HCOO]-	586.07236	235.1
[M+CH3COO]-	600.08801	235.7
[M+Na-2H]-	562.04883	216.1
[M]+	541.07361	231.5
[M]-	541.07471	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.08144

226.6

[M+Na]+

564.06338

241.0

[M-H]-

540.06688

239.1

[M+NH4]+

559.10798

234.3

[M+K]+

580.03732

233.0

[M+H-H2O]+

524.07142

219.1

[M+HCOO]-

586.07236

235.1

[M+CH3COO]-

600.08801

235.7

[M+Na-2H]-

562.04883

216.1

[M]+

541.07361

231.5

[M]-

541.07471

231.5

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

(5e)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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