PubChemLite - 1-[3,5-bis(trifluoromethyl)benzyl]-5-ethyl-6-(3,5-dimethyl-phenoxy)-2,4-pyrimidinedione (C23H20F6N2O3)

Structural Information

Molecular Formula

SMILES

CCC1=C(N(C(=O)NC1=O)CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)OC3=CC(=CC(=C3)C)C

InChI

InChI=1S/C23H20F6N2O3/c1-4-18-19(32)30-21(33)31(20(18)34-17-6-12(2)5-13(3)7-17)11-14-8-15(22(24,25)26)10-16(9-14)23(27,28)29/h5-10H,4,11H2,1-3H3,(H,30,32,33)

InChIKey

UDJFIEQNDOGHSY-UHFFFAOYSA-N

Compound name

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-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]+	487.14510	215.5
[M+Na]+	509.12704	227.4
[M-H]-	485.13054	215.0
[M+NH4]+	504.17164	220.2
[M+K]+	525.10098	218.9
[M+H-H2O]+	469.13508	200.0
[M+HCOO]-	531.13602	224.4
[M+CH3COO]-	545.15167	237.8
[M+Na-2H]-	507.11249	212.9
[M]+	486.13727	211.9
[M]-	486.13837	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.14510

215.5

[M+Na]+

509.12704

227.4

[M-H]-

485.13054

215.0

[M+NH4]+

504.17164

220.2

[M+K]+

525.10098

218.9

[M+H-H2O]+

469.13508

200.0

[M+HCOO]-

531.13602

224.4

[M+CH3COO]-

545.15167

237.8

[M+Na-2H]-

507.11249

212.9

[M]+

486.13727

211.9

[M]-

486.13837

211.9

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-phenoxy)-2,4-pyrimidinedione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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