PubChemLite - 623940-38-5 (C28H28FN3O2S2)

Structural Information

Molecular Formula

SMILES

CCCOC1=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/C28H28FN3O2S2/c1-2-15-34-24-14-13-19(16-23(24)29)26-20(18-31(30-26)21-9-5-3-6-10-21)17-25-27(33)32(28(35)36-25)22-11-7-4-8-12-22/h3,5-6,9-10,13-14,16-18,22H,2,4,7-8,11-12,15H2,1H3/b25-17-

InChIKey

UVIJLWQTKZFRAH-UQQQWYQISA-N

Compound name

(5Z)-3-cyclohexyl-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]+	522.16798	224.7
[M+Na]+	544.14992	232.3
[M-H]-	520.15342	235.0
[M+NH4]+	539.19452	231.4
[M+K]+	560.12386	222.7
[M+H-H2O]+	504.15796	215.0
[M+HCOO]-	566.15890	229.9
[M+CH3COO]-	580.17455	230.9
[M+Na-2H]-	542.13537	213.3
[M]+	521.16015	223.8
[M]-	521.16125	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.16798

224.7

[M+Na]+

544.14992

232.3

[M-H]-

520.15342

235.0

[M+NH4]+

539.19452

231.4

[M+K]+

560.12386

222.7

[M+H-H2O]+

504.15796

215.0

[M+HCOO]-

566.15890

229.9

[M+CH3COO]-

580.17455

230.9

[M+Na-2H]-

542.13537

213.3

[M]+

521.16015

223.8

[M]-

521.16125

223.8

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

623940-38-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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