PubChemLite - Schembl13647238 (C21H19Cl3N4O6S)

Structural Information

Molecular Formula

SMILES

CN(C)CCOC(=O)C1=C(C(=O)NC(=N1)C2=CC=CC=C2NS(=O)(=O)C3=C(C(=C(C=C3)Cl)Cl)Cl)O

InChI

InChI=1S/C21H19Cl3N4O6S/c1-28(2)9-10-34-21(31)17-18(29)20(30)26-19(25-17)11-5-3-4-6-13(11)27-35(32,33)14-8-7-12(22)15(23)16(14)24/h3-8,27,29H,9-10H2,1-2H3,(H,25,26,30)

InChIKey

AMOZCBUAXDPLKW-UHFFFAOYSA-N

Compound name

2-(dimethylamino)ethyl 5-hydroxy-6-oxo-2-[2-[(2,3,4-trichlorophenyl)sulfonylamino]phenyl]-1H-pyrimidine-4-carboxylate

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]+	561.01638	213.9
[M+Na]+	582.99832	222.0
[M-H]-	559.00182	219.7
[M+NH4]+	578.04292	217.0
[M+K]+	598.97226	216.4
[M+H-H2O]+	543.00636	206.6
[M+HCOO]-	605.00730	213.9
[M+CH3COO]-	619.02295	246.6
[M+Na-2H]-	580.98377	213.6
[M]+	560.00855	223.3
[M]-	560.00965	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.01638

213.9

[M+Na]+

582.99832

222.0

[M-H]-

559.00182

219.7

[M+NH4]+

578.04292

217.0

[M+K]+

598.97226

216.4

[M+H-H2O]+

543.00636

206.6

[M+HCOO]-

605.00730

213.9

[M+CH3COO]-

619.02295

246.6

[M+Na-2H]-

580.98377

213.6

[M]+

560.00855

223.3

[M]-

560.00965

223.3

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

Schembl13647238

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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