PubChemLite - 1-[3,5-bis(trifluoromethyl)benzyl]-5-ethyl-6-(3,5-dimethyl-benzoyl)-2,4-pyrimidinedione (C24H20F6N2O3)

Structural Information

Molecular Formula

SMILES

CCC1=C(N(C(=O)NC1=O)CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(=O)C3=CC(=CC(=C3)C)C

InChI

InChI=1S/C24H20F6N2O3/c1-4-18-19(20(33)15-6-12(2)5-13(3)7-15)32(22(35)31-21(18)34)11-14-8-16(23(25,26)27)10-17(9-14)24(28,29)30/h5-10H,4,11H2,1-3H3,(H,31,34,35)

InChIKey

SOAPNRHAXDLSES-UHFFFAOYSA-N

Compound name

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-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]+	499.14510	216.7
[M+Na]+	521.12704	228.1
[M-H]-	497.13054	216.2
[M+NH4]+	516.17164	220.8
[M+K]+	537.10098	219.5
[M+H-H2O]+	481.13508	201.5
[M+HCOO]-	543.13602	224.6
[M+CH3COO]-	557.15167	240.8
[M+Na-2H]-	519.11249	212.8
[M]+	498.13727	212.3
[M]-	498.13837	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.14510

216.7

[M+Na]+

521.12704

228.1

[M-H]-

497.13054

216.2

[M+NH4]+

516.17164

220.8

[M+K]+

537.10098

219.5

[M+H-H2O]+

481.13508

201.5

[M+HCOO]-

543.13602

224.6

[M+CH3COO]-

557.15167

240.8

[M+Na-2H]-

519.11249

212.8

[M]+

498.13727

212.3

[M]-

498.13837

212.3

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

1-[3,5-bis(trifluoromethyl)benzyl]-5-ethyl-6-(3,5-dimethyl-benzoyl)-2,4-pyrimidinedione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe