PubChemLite - 5-pyrimidinecarboxylic acid, 4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-[[4-(methoxycarbonyl)-1-piperazinyl]methyl]-, methyl ester (C24H23BrF3N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H23BrF3N5O4/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(26)9-16(15)25/h3-4,9-11,20H,5-8,12H2,1-2H3,(H,30,31)

InChIKey

NGGWOJAZMZQKHO-UHFFFAOYSA-N

Compound name

methyl 4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-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]+	582.09584	229.3
[M+Na]+	604.07778	237.6
[M-H]-	580.08128	232.5
[M+NH4]+	599.12238	229.3
[M+K]+	620.05172	223.5
[M+H-H2O]+	564.08582	220.6
[M+HCOO]-	626.08676	232.7
[M+CH3COO]-	640.10241	246.4
[M+Na-2H]-	602.06323	224.2
[M]+	581.08801	242.7
[M]-	581.08911	242.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.09584

229.3

[M+Na]+

604.07778

237.6

[M-H]-

580.08128

232.5

[M+NH4]+

599.12238

229.3

[M+K]+

620.05172

223.5

[M+H-H2O]+

564.08582

220.6

[M+HCOO]-

626.08676

232.7

[M+CH3COO]-

640.10241

246.4

[M+Na-2H]-

602.06323

224.2

[M]+

581.08801

242.7

[M]-

581.08911

242.7

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-bromo-4-fluorophenyl)-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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