PubChemLite - 5-pyrimidinecarboxylic acid, 4-(2-chlorophenyl)-6-[3-(ethylamino)-3-oxopropyl]-1,4-dihydro-2-(2-pyridinyl)-, methyl ester (C22H23ClN4O3)

Structural Information

Molecular Formula

SMILES

CCNC(=O)CCC1=C(C(N=C(N1)C2=CC=CC=N2)C3=CC=CC=C3Cl)C(=O)OC

InChI

InChI=1S/C22H23ClN4O3/c1-3-24-18(28)12-11-16-19(22(29)30-2)20(14-8-4-5-9-15(14)23)27-21(26-16)17-10-6-7-13-25-17/h4-10,13,20H,3,11-12H2,1-2H3,(H,24,28)(H,26,27)

InChIKey

JEKKVVLSFVRBNB-UHFFFAOYSA-N

Compound name

methyl 4-(2-chlorophenyl)-6-[3-(ethylamino)-3-oxopropyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-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]+	427.15315	201.4
[M+Na]+	449.13509	207.3
[M-H]-	425.13859	205.3
[M+NH4]+	444.17969	206.6
[M+K]+	465.10903	200.1
[M+H-H2O]+	409.14313	189.9
[M+HCOO]-	471.14407	212.7
[M+CH3COO]-	485.15972	226.2
[M+Na-2H]-	447.12054	201.7
[M]+	426.14532	203.4
[M]-	426.14642	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.15315

201.4

[M+Na]+

449.13509

207.3

[M-H]-

425.13859

205.3

[M+NH4]+

444.17969

206.6

[M+K]+

465.10903

200.1

[M+H-H2O]+

409.14313

189.9

[M+HCOO]-

471.14407

212.7

[M+CH3COO]-

485.15972

226.2

[M+Na-2H]-

447.12054

201.7

[M]+

426.14532

203.4

[M]-

426.14642

203.4

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

5-pyrimidinecarboxylic acid, 4-(2-chlorophenyl)-6-[3-(ethylamino)-3-oxopropyl]-1,4-dihydro-2-(2-pyridinyl)-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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