PubChemLite - 5-pyrimidinecarboxylic acid, 4-(2-bromo-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydro-6-[[4-(methoxycarbonyl)-1-piperazinyl]methyl]-, methyl ester (C24H24BrF2N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H24BrF2N5O4/c1-35-23(33)19-18(13-31-8-10-32(11-9-31)24(34)36-2)29-22(21-17(27)4-3-7-28-21)30-20(19)15-6-5-14(26)12-16(15)25/h3-7,12,20H,8-11,13H2,1-2H3,(H,29,30)

InChIKey

YRGPFJJEDQMSDS-UHFFFAOYSA-N

Compound name

methyl 4-(2-bromo-4-fluorophenyl)-2-(3-fluoropyridin-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]+	564.10524	224.2
[M+Na]+	586.08718	231.7
[M-H]-	562.09068	228.4
[M+NH4]+	581.13178	224.8
[M+K]+	602.06112	218.1
[M+H-H2O]+	546.09522	216.4
[M+HCOO]-	608.09616	228.7
[M+CH3COO]-	622.11181	242.8
[M+Na-2H]-	584.07263	220.6
[M]+	563.09741	238.3
[M]-	563.09851	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.10524

224.2

[M+Na]+

586.08718

231.7

[M-H]-

562.09068

228.4

[M+NH4]+

581.13178

224.8

[M+K]+

602.06112

218.1

[M+H-H2O]+

546.09522

216.4

[M+HCOO]-

608.09616

228.7

[M+CH3COO]-

622.11181

242.8

[M+Na-2H]-

584.07263

220.6

[M]+

563.09741

238.3

[M]-

563.09851

238.3

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-fluoro-2-pyridinyl)-1,4-dihydro-6-[[4-(methoxycarbonyl)-1-piperazinyl]methyl]-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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