PubChemLite - Rs-100975 (C20H24F4N4O3)

Structural Information

Molecular Formula

SMILES

CC1=CNC(=O)N(C1=O)CCCN2CCN(CC2)C3=C(C=C(C=C3)F)OCC(F)(F)F

InChI

InChI=1S/C20H24F4N4O3/c1-14-12-25-19(30)28(18(14)29)6-2-5-26-7-9-27(10-8-26)16-4-3-15(21)11-17(16)31-13-20(22,23)24/h3-4,11-12H,2,5-10,13H2,1H3,(H,25,30)

InChIKey

WEZFJPKJUIGDPS-UHFFFAOYSA-N

Compound name

3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-1H-pyrimidine-2,4-dione

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]+	445.18575	208.1
[M+Na]+	467.16769	216.0
[M-H]-	443.17119	205.7
[M+NH4]+	462.21229	210.9
[M+K]+	483.14163	207.8
[M+H-H2O]+	427.17573	192.6
[M+HCOO]-	489.17667	214.9
[M+CH3COO]-	503.19232	227.9
[M+Na-2H]-	465.15314	205.7
[M]+	444.17792	202.5
[M]-	444.17902	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.18575

208.1

[M+Na]+

467.16769

216.0

[M-H]-

443.17119

205.7

[M+NH4]+

462.21229

210.9

[M+K]+

483.14163

207.8

[M+H-H2O]+

427.17573

192.6

[M+HCOO]-

489.17667

214.9

[M+CH3COO]-

503.19232

227.9

[M+Na-2H]-

465.15314

205.7

[M]+

444.17792

202.5

[M]-

444.17902

202.5

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

Rs-100975

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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