PubChemLite - 1h-pyrazole-1-carbothioamide, n-(4-chlorophenyl)-2-((3-(4-chlorophenyl)-4-oxo-2-thioxo-5-thiazolidinylidene)methyl)-2,3-dihydro-5-methyl-3-oxo- (C21H14Cl2N4O2S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)N(N1C(=S)NC2=CC=C(C=C2)Cl)/C=C\3/C(=O)N(C(=S)S3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H14Cl2N4O2S3/c1-12-10-18(28)25(27(12)20(30)24-15-6-2-13(22)3-7-15)11-17-19(29)26(21(31)32-17)16-8-4-14(23)5-9-16/h2-11H,1H3,(H,24,30)/b17-11-

InChIKey

YMFZCSADABNRTA-BOPFTXTBSA-N

Compound name

N-(4-chlorophenyl)-2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-methyl-3-oxopyrazole-1-carbothioamide

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]+	520.97288	219.2
[M+Na]+	542.95482	231.4
[M-H]-	518.95832	228.9
[M+NH4]+	537.99942	228.2
[M+K]+	558.92876	220.5
[M+H-H2O]+	502.96286	214.5
[M+HCOO]-	564.96380	215.7
[M+CH3COO]-	578.97945	226.7
[M+Na-2H]-	540.94027	210.7
[M]+	519.96505	223.5
[M]-	519.96615	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.97288

219.2

[M+Na]+

542.95482

231.4

[M-H]-

518.95832

228.9

[M+NH4]+

537.99942

228.2

[M+K]+

558.92876

220.5

[M+H-H2O]+

502.96286

214.5

[M+HCOO]-

564.96380

215.7

[M+CH3COO]-

578.97945

226.7

[M+Na-2H]-

540.94027

210.7

[M]+

519.96505

223.5

[M]-

519.96615

223.5

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

1h-pyrazole-1-carbothioamide, n-(4-chlorophenyl)-2-((3-(4-chlorophenyl)-4-oxo-2-thioxo-5-thiazolidinylidene)methyl)-2,3-dihydro-5-methyl-3-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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