PubChemLite - Brn 5178788 (C21H15ClN4O2S3)

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=CC=C4

InChI

InChI=1S/C21H15ClN4O2S3/c1-13-11-18(27)24(26(13)20(29)23-15-9-7-14(22)8-10-15)12-17-19(28)25(21(30)31-17)16-5-3-2-4-6-16/h2-12H,1H3,(H,23,29)/b17-12-

InChIKey

XPZQDMQIWQWNOD-ATVHPVEESA-N

Compound name

N-(4-chlorophenyl)-5-methyl-3-oxo-2-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazole-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]+	487.01186	213.2
[M+Na]+	508.99380	225.1
[M-H]-	484.99730	223.0
[M+NH4]+	504.03840	222.8
[M+K]+	524.96774	214.1
[M+H-H2O]+	469.00184	207.8
[M+HCOO]-	531.00278	214.6
[M+CH3COO]-	545.01843	221.3
[M+Na-2H]-	506.97925	205.8
[M]+	486.00403	216.2
[M]-	486.00513	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.01186

213.2

[M+Na]+

508.99380

225.1

[M-H]-

484.99730

223.0

[M+NH4]+

504.03840

222.8

[M+K]+

524.96774

214.1

[M+H-H2O]+

469.00184

207.8

[M+HCOO]-

531.00278

214.6

[M+CH3COO]-

545.01843

221.3

[M+Na-2H]-

506.97925

205.8

[M]+

486.00403

216.2

[M]-

486.00513

216.2

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

Brn 5178788

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe