PubChemLite - 5-pyrimidinecarboxylic acid, 4-(2,4-dichlorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-[[4-(methoxycarbonyl)-1-piperazinyl]methyl]-, methyl ester (C24H23Cl2F2N5O4)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=C(NC(=NC1C2=C(C=C(C=C2)Cl)Cl)C3=C(C=C(C=N3)F)F)CN4CCN(CC4)C(=O)OC

InChI

InChI=1S/C24H23Cl2F2N5O4/c1-36-23(34)19-18(12-32-5-7-33(8-6-32)24(35)37-2)30-22(21-17(28)10-14(27)11-29-21)31-20(19)15-4-3-13(25)9-16(15)26/h3-4,9-11,20H,5-8,12H2,1-2H3,(H,30,31)

InChIKey

ULLWQYHPLYWMEL-UHFFFAOYSA-N

Compound name

methyl 4-(2,4-dichlorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-[(4-methoxycarbonylpiperazin-1-yl)methyl]-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]+	554.11678	223.2
[M+Na]+	576.09872	230.7
[M-H]-	552.10222	224.5
[M+NH4]+	571.14332	221.5
[M+K]+	592.07266	222.4
[M+H-H2O]+	536.10676	207.9
[M+HCOO]-	598.10770	219.9
[M+CH3COO]-	612.12335	244.9
[M+Na-2H]-	574.08417	217.1
[M]+	553.10895	223.1
[M]-	553.11005	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.11678

223.2

[M+Na]+

576.09872

230.7

[M-H]-

552.10222

224.5

[M+NH4]+

571.14332

221.5

[M+K]+

592.07266

222.4

[M+H-H2O]+

536.10676

207.9

[M+HCOO]-

598.10770

219.9

[M+CH3COO]-

612.12335

244.9

[M+Na-2H]-

574.08417

217.1

[M]+

553.10895

223.1

[M]-

553.11005

223.1

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-(2,4-dichlorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-[[4-(methoxycarbonyl)-1-piperazinyl]methyl]-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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