PubChemLite - 623935-01-3 (C24H20FN3O4S2)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCC(=O)O)C4=CC=CC=C4)F

InChI

InChI=1S/C24H20FN3O4S2/c1-2-32-19-9-8-15(12-18(19)25)22-16(14-28(26-22)17-6-4-3-5-7-17)13-20-23(31)27(24(33)34-20)11-10-21(29)30/h3-9,12-14H,2,10-11H2,1H3,(H,29,30)/b20-13-

InChIKey

ZFCSINVKAJGYJK-MOSHPQCFSA-N

Compound name

3-[(5Z)-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

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]+	498.09520	215.5
[M+Na]+	520.07714	224.7
[M-H]-	496.08064	223.0
[M+NH4]+	515.12174	222.6
[M+K]+	536.05108	216.2
[M+H-H2O]+	480.08518	207.3
[M+HCOO]-	542.08612	222.5
[M+CH3COO]-	556.10177	222.8
[M+Na-2H]-	518.06259	206.1
[M]+	497.08737	219.4
[M]-	497.08847	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.09520

215.5

[M+Na]+

520.07714

224.7

[M-H]-

496.08064

223.0

[M+NH4]+

515.12174

222.6

[M+K]+

536.05108

216.2

[M+H-H2O]+

480.08518

207.3

[M+HCOO]-

542.08612

222.5

[M+CH3COO]-

556.10177

222.8

[M+Na-2H]-

518.06259

206.1

[M]+

497.08737

219.4

[M]-

497.08847

219.4

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

623935-01-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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