PubChemLite - (5z)-5-{[3-(4-chlorophenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-3-(tetrahydro-2-furanylmethyl)-2-thioxo-1,3-thiazolidin-4-one (C24H20ClN3O2S2)

Structural Information

Molecular Formula

SMILES

C1CC(OC1)CN2C(=O)/C(=C/C3=CN(N=C3C4=CC=C(C=C4)Cl)C5=CC=CC=C5)/SC2=S

InChI

InChI=1S/C24H20ClN3O2S2/c25-18-10-8-16(9-11-18)22-17(14-28(26-22)19-5-2-1-3-6-19)13-21-23(29)27(24(31)32-21)15-20-7-4-12-30-20/h1-3,5-6,8-11,13-14,20H,4,7,12,15H2/b21-13-

InChIKey

ZDBCUDWVRHAXEZ-BKUYFWCQSA-N

Compound name

(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-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]+	482.07582	216.6
[M+Na]+	504.05776	227.5
[M-H]-	480.06126	230.7
[M+NH4]+	499.10236	226.9
[M+K]+	520.03170	220.3
[M+H-H2O]+	464.06580	210.5
[M+HCOO]-	526.06674	221.6
[M+CH3COO]-	540.08239	225.5
[M+Na-2H]-	502.04321	205.2
[M]+	481.06799	220.0
[M]-	481.06909	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.07582

216.6

[M+Na]+

504.05776

227.5

[M-H]-

480.06126

230.7

[M+NH4]+

499.10236

226.9

[M+K]+

520.03170

220.3

[M+H-H2O]+

464.06580

210.5

[M+HCOO]-

526.06674

221.6

[M+CH3COO]-

540.08239

225.5

[M+Na-2H]-

502.04321

205.2

[M]+

481.06799

220.0

[M]-

481.06909

220.0

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

(5z)-5-{[3-(4-chlorophenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-3-(tetrahydro-2-furanylmethyl)-2-thioxo-1,3-thiazolidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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