(5z)-3-sec-butyl-5-{[3-(3-fluoro-4-methylphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-2-thioxo-1,3-thiazolidin-4-one (C24H22FN3OS2)

Structural Information

Molecular Formula

SMILES

CCC(C)N1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)C)F)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C24H22FN3OS2/c1-4-16(3)28-23(29)21(31-24(28)30)13-18-14-27(19-8-6-5-7-9-19)26-22(18)17-11-10-15(2)20(25)12-17/h5-14,16H,4H2,1-3H3/b21-13-

InChIKey

XCHFBAMMPCUAPP-BKUYFWCQSA-N

Compound name

(5Z)-3-butan-2-yl-5-[[3-(3-fluoro-4-methylphenyl)-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]+	452.126116	206.8
[M+Na]+	474.108058	217.7
[M-H]-	450.111564	215.8
[M+NH4]+	469.152663	217.2
[M+K]+	490.081998	208.4
[M+H-H2O]+	434.116100	198.4
[M+HCOO]-	496.117041	214.6
[M+CH3COO]-	510.132691	215.6
[M+Na-2H]-	472.093506	196.5
[M]+	451.11829142	209.3
[M]-	451.11938858	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.126116

206.8

[M+Na]+

474.108058

217.7

[M-H]-

450.111564

215.8

[M+NH4]+

469.152663

217.2

[M+K]+

490.081998

208.4

[M+H-H2O]+

434.116100

198.4

[M+HCOO]-

496.117041

214.6

[M+CH3COO]-

510.132691

215.6

[M+Na-2H]-

472.093506

196.5

[M]+

451.11829142

209.3

[M]-

451.11938858

209.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe