PubChemLite - 623939-75-3 (C26H26FN3O2S2)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC(C)C)C4=CC=CC=C4)F

InChI

InChI=1S/C26H26FN3O2S2/c1-4-12-32-22-11-10-18(13-21(22)27)24-19(16-30(28-24)20-8-6-5-7-9-20)14-23-25(31)29(15-17(2)3)26(33)34-23/h5-11,13-14,16-17H,4,12,15H2,1-3H3/b23-14-

InChIKey

HVKKKJBOWPEOEN-UCQKPKSFSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-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]+	496.15233	218.0
[M+Na]+	518.13427	227.5
[M-H]-	494.13777	226.5
[M+NH4]+	513.17887	226.4
[M+K]+	534.10821	218.5
[M+H-H2O]+	478.14231	209.1
[M+HCOO]-	540.14325	225.3
[M+CH3COO]-	554.15890	225.6
[M+Na-2H]-	516.11972	207.2
[M]+	495.14450	222.3
[M]-	495.14560	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.15233

218.0

[M+Na]+

518.13427

227.5

[M-H]-

494.13777

226.5

[M+NH4]+

513.17887

226.4

[M+K]+

534.10821

218.5

[M+H-H2O]+

478.14231

209.1

[M+HCOO]-

540.14325

225.3

[M+CH3COO]-

554.15890

225.6

[M+Na-2H]-

516.11972

207.2

[M]+

495.14450

222.3

[M]-

495.14560

222.3

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

623939-75-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe