(5z)-5-{[3-(3-fluoro-4-propoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-3-(2-methoxyethyl)-2-thioxo-1,3-thiazolidin-4-one (C25H24FN3O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H24FN3O3S2/c1-3-12-32-21-10-9-17(14-20(21)26)23-18(16-29(27-23)19-7-5-4-6-8-19)15-22-24(30)28(11-13-31-2)25(33)34-22/h4-10,14-16H,3,11-13H2,1-2H3/b22-15-

InChIKey

TXBMRLSABMJKBG-JCMHNJIXSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methoxyethyl)-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]+	498.131576	217.5
[M+Na]+	520.113518	227.5
[M-H]-	496.117024	226.1
[M+NH4]+	515.158123	225.8
[M+K]+	536.087458	218.7
[M+H-H2O]+	480.121560	208.5
[M+HCOO]-	542.122501	226.4
[M+CH3COO]-	556.138151	225.4
[M+Na-2H]-	518.098966	208.2
[M]+	497.12375142	223.2
[M]-	497.12484858	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.131576

217.5

[M+Na]+

520.113518

227.5

[M-H]-

496.117024

226.1

[M+NH4]+

515.158123

225.8

[M+K]+

536.087458

218.7

[M+H-H2O]+

480.121560

208.5

[M+HCOO]-

542.122501

226.4

[M+CH3COO]-

556.138151

225.4

[M+Na-2H]-

518.098966

208.2

[M]+

497.12375142

223.2

[M]-

497.12484858

223.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe