PubChemLite - 1-(4-trifluoromethoxybenzyl)-5-isopropyl-6-(3,5-dimethylphenyl)thio-2,4-pyrimidinedione (C23H23F3N2O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H23F3N2O3S/c1-13(2)19-20(29)27-22(30)28(21(19)32-18-10-14(3)9-15(4)11-18)12-16-5-7-17(8-6-16)31-23(24,25)26/h5-11,13H,12H2,1-4H3,(H,27,29,30)

InChIKey

SSPLMTPXDNWYLA-UHFFFAOYSA-N

Compound name

6-(3,5-dimethylphenyl)sulfanyl-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]+	465.14543	208.3
[M+Na]+	487.12737	218.2
[M-H]-	463.13087	211.0
[M+NH4]+	482.17197	214.3
[M+K]+	503.10131	210.0
[M+H-H2O]+	447.13541	195.7
[M+HCOO]-	509.13635	216.6
[M+CH3COO]-	523.15200	232.9
[M+Na-2H]-	485.11282	204.5
[M]+	464.13760	210.3
[M]-	464.13870	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.14543

208.3

[M+Na]+

487.12737

218.2

[M-H]-

463.13087

211.0

[M+NH4]+

482.17197

214.3

[M+K]+

503.10131

210.0

[M+H-H2O]+

447.13541

195.7

[M+HCOO]-

509.13635

216.6

[M+CH3COO]-

523.15200

232.9

[M+Na-2H]-

485.11282

204.5

[M]+

464.13760

210.3

[M]-

464.13870

210.3

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-dimethylphenyl)thio-2,4-pyrimidinedione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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