PubChemLite - 1-[3,5-bis(trifluoromethyl)benzyl]-5-isopropyl-6-(3,5-dimethylphenoxy)-2,4-pyrimidinedione (C24H22F6N2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=O)N2CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(C)C)C

InChI

InChI=1S/C24H22F6N2O3/c1-12(2)19-20(33)31-22(34)32(21(19)35-18-6-13(3)5-14(4)7-18)11-15-8-16(23(25,26)27)10-17(9-15)24(28,29)30/h5-10,12H,11H2,1-4H3,(H,31,33,34)

InChIKey

HTOFZWLDQKPUQU-UHFFFAOYSA-N

Compound name

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-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]+	501.16075	218.1
[M+Na]+	523.14269	229.2
[M-H]-	499.14619	217.6
[M+NH4]+	518.18729	222.2
[M+K]+	539.11663	221.2
[M+H-H2O]+	483.15073	202.8
[M+HCOO]-	545.15167	225.8
[M+CH3COO]-	559.16732	241.5
[M+Na-2H]-	521.12814	214.2
[M]+	500.15292	214.3
[M]-	500.15402	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.16075

218.1

[M+Na]+

523.14269

229.2

[M-H]-

499.14619

217.6

[M+NH4]+

518.18729

222.2

[M+K]+

539.11663

221.2

[M+H-H2O]+

483.15073

202.8

[M+HCOO]-

545.15167

225.8

[M+CH3COO]-

559.16732

241.5

[M+Na-2H]-

521.12814

214.2

[M]+

500.15292

214.3

[M]-

500.15402

214.3

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-isopropyl-6-(3,5-dimethylphenoxy)-2,4-pyrimidinedione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe