PubChemLite - (5z)-3-cyclohexyl-5-{[3-(3-fluoro-4-methylphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-2-thioxo-1,3-thiazolidin-4-one (C26H24FN3OS2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C4CCCCC4)C5=CC=CC=C5)F

InChI

InChI=1S/C26H24FN3OS2/c1-17-12-13-18(14-22(17)27)24-19(16-29(28-24)20-8-4-2-5-9-20)15-23-25(31)30(26(32)33-23)21-10-6-3-7-11-21/h2,4-5,8-9,12-16,21H,3,6-7,10-11H2,1H3/b23-15-

InChIKey

YJJSGNLQOOTUMF-HAHDFKILSA-N

Compound name

(5Z)-3-cyclohexyl-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-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]+	478.14178	214.2
[M+Na]+	500.12372	223.3
[M-H]-	476.12722	225.0
[M+NH4]+	495.16832	222.9
[M+K]+	516.09766	213.3
[M+H-H2O]+	460.13176	204.9
[M+HCOO]-	522.13270	219.9
[M+CH3COO]-	536.14835	221.6
[M+Na-2H]-	498.10917	203.2
[M]+	477.13395	211.5
[M]-	477.13505	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.14178

214.2

[M+Na]+

500.12372

223.3

[M-H]-

476.12722

225.0

[M+NH4]+

495.16832

222.9

[M+K]+

516.09766

213.3

[M+H-H2O]+

460.13176

204.9

[M+HCOO]-

522.13270

219.9

[M+CH3COO]-

536.14835

221.6

[M+Na-2H]-

498.10917

203.2

[M]+

477.13395

211.5

[M]-

477.13505

211.5

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

(5z)-3-cyclohexyl-5-{[3-(3-fluoro-4-methylphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-2-thioxo-1,3-thiazolidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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