PubChemLite - N-[(1s)-2-amino-1-(2,4-dichlorobenzyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide (C19H19Cl2N5OS)

Structural Information

Molecular Formula

SMILES

CNC1=NC=CC(=N1)C2=CC=C(S2)C(=O)N[C@@H](CC3=C(C=C(C=C3)Cl)Cl)CN

InChI

InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1

InChIKey

HHOVRZGUSBMKKU-ZDUSSCGKSA-N

Compound name

N-[(2S)-1-amino-3-(2,4-dichlorophenyl)propan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

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]+	436.07601	198.5
[M+Na]+	458.05795	206.0
[M-H]-	434.06145	205.2
[M+NH4]+	453.10255	208.2
[M+K]+	474.03189	197.9
[M+H-H2O]+	418.06599	190.1
[M+HCOO]-	480.06693	206.9
[M+CH3COO]-	494.08258	206.7
[M+Na-2H]-	456.04340	196.5
[M]+	435.06818	202.6
[M]-	435.06928	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.07601

198.5

[M+Na]+

458.05795

206.0

[M-H]-

434.06145

205.2

[M+NH4]+

453.10255

208.2

[M+K]+

474.03189

197.9

[M+H-H2O]+

418.06599

190.1

[M+HCOO]-

480.06693

206.9

[M+CH3COO]-

494.08258

206.7

[M+Na-2H]-

456.04340

196.5

[M]+

435.06818

202.6

[M]-

435.06928

202.6

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

N-[(1s)-2-amino-1-(2,4-dichlorobenzyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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