PubChemLite - Chembl198894 (C19H14Cl3N3O2S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1SCC2=CC(=O)NC(=N2)SCC(=O)NC3=C(C=C(C=C3)Cl)Cl)Cl

InChI

InChI=1S/C19H14Cl3N3O2S2/c20-11-1-4-14(5-2-11)28-9-13-8-17(26)25-19(23-13)29-10-18(27)24-16-6-3-12(21)7-15(16)22/h1-8H,9-10H2,(H,24,27)(H,23,25,26)

InChIKey

QBKJLFDYXLSBRO-UHFFFAOYSA-N

Compound name

2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide

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]+	485.96658	194.2
[M+Na]+	507.94852	203.3
[M-H]-	483.95202	198.8
[M+NH4]+	502.99312	201.0
[M+K]+	523.92246	193.5
[M+H-H2O]+	467.95656	187.8
[M+HCOO]-	529.95750	190.3
[M+CH3COO]-	543.97315	201.4
[M+Na-2H]-	505.93397	193.0
[M]+	484.95875	199.9
[M]-	484.95985	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.96658

194.2

[M+Na]+

507.94852

203.3

[M-H]-

483.95202

198.8

[M+NH4]+

502.99312

201.0

[M+K]+

523.92246

193.5

[M+H-H2O]+

467.95656

187.8

[M+HCOO]-

529.95750

190.3

[M+CH3COO]-

543.97315

201.4

[M+Na-2H]-

505.93397

193.0

[M]+

484.95875

199.9

[M]-

484.95985

199.9

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

Chembl198894

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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