PubChemLite - 1-(4-trifluoromethoxybenzyl)-5-isopropyl-6-(3,5-dimethyl-benzoyl)-2,4-pyrimidinedione (C24H23F3N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H23F3N2O4/c1-13(2)19-20(21(30)17-10-14(3)9-15(4)11-17)29(23(32)28-22(19)31)12-16-5-7-18(8-6-16)33-24(25,26)27/h5-11,13H,12H2,1-4H3,(H,28,31,32)

InChIKey

VPBGOFVTEKUHJH-UHFFFAOYSA-N

Compound name

6-(3,5-dimethylbenzoyl)-5-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]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]+	461.16826	208.2
[M+Na]+	483.15020	217.6
[M-H]-	459.15370	211.1
[M+NH4]+	478.19480	213.4
[M+K]+	499.12414	211.1
[M+H-H2O]+	443.15824	195.1
[M+HCOO]-	505.15918	220.3
[M+CH3COO]-	519.17483	234.9
[M+Na-2H]-	481.13565	205.0
[M]+	460.16043	208.4
[M]-	460.16153	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.16826

208.2

[M+Na]+

483.15020

217.6

[M-H]-

459.15370

211.1

[M+NH4]+

478.19480

213.4

[M+K]+

499.12414

211.1

[M+H-H2O]+

443.15824

195.1

[M+HCOO]-

505.15918

220.3

[M+CH3COO]-

519.17483

234.9

[M+Na-2H]-

481.13565

205.0

[M]+

460.16043

208.4

[M]-

460.16153

208.4

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

1-(4-trifluoromethoxybenzyl)-5-isopropyl-6-(3,5-dimethyl-benzoyl)-2,4-pyrimidinedione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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