PubChemLite - 190653-57-7 (C21H16FN3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N3C(=O)/C(=C\C4=CC=C(C=C4)F)/SC3=S

InChI

InChI=1S/C21H16FN3O2S2/c1-13-18(20(27)25(23(13)2)16-6-4-3-5-7-16)24-19(26)17(29-21(24)28)12-14-8-10-15(22)11-9-14/h3-12H,1-2H3/b17-12+

InChIKey

KPTBMWMHJAXFIB-SFQUDFHCSA-N

Compound name

(5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-fluorophenyl)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]+	426.07408	199.4
[M+Na]+	448.05602	212.8
[M-H]-	424.05952	209.2
[M+NH4]+	443.10062	211.1
[M+K]+	464.02996	203.4
[M+H-H2O]+	408.06406	191.6
[M+HCOO]-	470.06500	209.5
[M+CH3COO]-	484.08065	209.6
[M+Na-2H]-	446.04147	190.6
[M]+	425.06625	202.5
[M]-	425.06735	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.07408

199.4

[M+Na]+

448.05602

212.8

[M-H]-

424.05952

209.2

[M+NH4]+

443.10062

211.1

[M+K]+

464.02996

203.4

[M+H-H2O]+

408.06406

191.6

[M+HCOO]-

470.06500

209.5

[M+CH3COO]-

484.08065

209.6

[M+Na-2H]-

446.04147

190.6

[M]+

425.06625

202.5

[M]-

425.06735

202.5

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

190653-57-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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