PubChemLite - 1-[(2,6-dimethyl-4-pyridyl)methyl]-6-[3-(fluoromethyl)-5-methyl-benzoyl]-5-isopropyl-pyrimidine-2,4-dione (C24H26FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC(=NC(=C3)C)C)C(C)C)CF

InChI

InChI=1S/C24H26FN3O3/c1-13(2)20-21(22(29)19-7-14(3)6-17(10-19)11-25)28(24(31)27-23(20)30)12-18-8-15(4)26-16(5)9-18/h6-10,13H,11-12H2,1-5H3,(H,27,30,31)

InChIKey

BBDSWXOIGYEJFM-UHFFFAOYSA-N

Compound name

1-[(2,6-dimethylpyridin-4-yl)methyl]-6-[3-(fluoromethyl)-5-methylbenzoyl]-5-propan-2-ylpyrimidine-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]+	424.20311	203.6
[M+Na]+	446.18505	213.6
[M-H]-	422.18855	207.9
[M+NH4]+	441.22965	209.3
[M+K]+	462.15899	206.2
[M+H-H2O]+	406.19309	191.5
[M+HCOO]-	468.19403	217.9
[M+CH3COO]-	482.20968	231.7
[M+Na-2H]-	444.17050	199.7
[M]+	423.19528	206.1
[M]-	423.19638	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.20311

203.6

[M+Na]+

446.18505

213.6

[M-H]-

422.18855

207.9

[M+NH4]+

441.22965

209.3

[M+K]+

462.15899

206.2

[M+H-H2O]+

406.19309

191.5

[M+HCOO]-

468.19403

217.9

[M+CH3COO]-

482.20968

231.7

[M+Na-2H]-

444.17050

199.7

[M]+

423.19528

206.1

[M]-

423.19638

206.1

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

1-[(2,6-dimethyl-4-pyridyl)methyl]-6-[3-(fluoromethyl)-5-methyl-benzoyl]-5-isopropyl-pyrimidine-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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