PubChemLite - 1-[3,5-bis(trifluoromethyl)benzyl]-5-isopropyl-6-(3,5-dimethylphenyl)thio-2,4-pyrimidinedione (C24H22F6N2O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(C)C)C

InChI

InChI=1S/C24H22F6N2O2S/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

HAZNREGXCKYJHT-UHFFFAOYSA-N

Compound name

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenyl)sulfanyl-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]+	517.13788	218.2
[M+Na]+	539.11982	229.2
[M-H]-	515.12332	217.3
[M+NH4]+	534.16442	222.3
[M+K]+	555.09376	219.5
[M+H-H2O]+	499.12786	203.5
[M+HCOO]-	561.12880	221.2
[M+CH3COO]-	575.14445	242.5
[M+Na-2H]-	537.10527	212.5
[M]+	516.13005	215.5
[M]-	516.13115	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.13788

218.2

[M+Na]+

539.11982

229.2

[M-H]-

515.12332

217.3

[M+NH4]+

534.16442

222.3

[M+K]+

555.09376

219.5

[M+H-H2O]+

499.12786

203.5

[M+HCOO]-

561.12880

221.2

[M+CH3COO]-

575.14445

242.5

[M+Na-2H]-

537.10527

212.5

[M]+

516.13005

215.5

[M]-

516.13115

215.5

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-dimethylphenyl)thio-2,4-pyrimidinedione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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