PubChemLite - 623939-71-9 (C27H26FN3O2S2)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C4CCCC4)C5=CC=CC=C5)F

InChI

InChI=1S/C27H26FN3O2S2/c1-2-14-33-23-13-12-18(15-22(23)28)25-19(17-30(29-25)20-8-4-3-5-9-20)16-24-26(32)31(27(34)35-24)21-10-6-7-11-21/h3-5,8-9,12-13,15-17,21H,2,6-7,10-11,14H2,1H3/b24-16-

InChIKey

SPZJYGZEFOMHMY-JLPGSUDCSA-N

Compound name

(5Z)-3-cyclopentyl-5-[[3-(3-fluoro-4-propoxyphenyl)-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]+	508.15233	221.5
[M+Na]+	530.13427	230.8
[M-H]-	506.13777	233.5
[M+NH4]+	525.17887	231.2
[M+K]+	546.10821	222.5
[M+H-H2O]+	490.14231	213.7
[M+HCOO]-	552.14325	229.7
[M+CH3COO]-	566.15890	229.3
[M+Na-2H]-	528.11972	208.6
[M]+	507.14450	223.3
[M]-	507.14560	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.15233

221.5

[M+Na]+

530.13427

230.8

[M-H]-

506.13777

233.5

[M+NH4]+

525.17887

231.2

[M+K]+

546.10821

222.5

[M+H-H2O]+

490.14231

213.7

[M+HCOO]-

552.14325

229.7

[M+CH3COO]-

566.15890

229.3

[M+Na-2H]-

528.11972

208.6

[M]+

507.14450

223.3

[M]-

507.14560

223.3

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

623939-71-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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