624723-96-2 (C21H16ClN3O2S2)

Structural Information

Molecular Formula

SMILES

CN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)Cl)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C21H16ClN3O2S2/c1-24-20(26)18(29-21(24)28)11-14-12-25(15-6-4-3-5-7-15)23-19(14)13-8-9-17(27-2)16(22)10-13/h3-12H,1-2H3/b18-11-

InChIKey

MQLYITGOFZOHGQ-WQRHYEAKSA-N

Compound name

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-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]+	442.044536	204.5
[M+Na]+	464.026478	217.3
[M-H]-	440.029984	215.3
[M+NH4]+	459.071083	216.2
[M+K]+	480.000418	208.2
[M+H-H2O]+	424.034520	197.5
[M+HCOO]-	486.035461	210.9
[M+CH3COO]-	500.051111	214.4
[M+Na-2H]-	462.011926	196.3
[M]+	441.03671142	210.5
[M]-	441.03780858	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.044536

204.5

[M+Na]+

464.026478

217.3

[M-H]-

440.029984

215.3

[M+NH4]+

459.071083

216.2

[M+K]+

480.000418

208.2

[M+H-H2O]+

424.034520

197.5

[M+HCOO]-

486.035461

210.9

[M+CH3COO]-

500.051111

214.4

[M+Na-2H]-

462.011926

196.3

[M]+

441.03671142

210.5

[M]-

441.03780858

210.5

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

624723-96-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe