PubChemLite - 1-[3,5-bis(trifluoromethyl)benzyl]-5-ethyl-6-(3,5-dimethyl-phenyl)thio-2,4-pyrimidinedione (C23H20F6N2O2S)

Structural Information

Molecular Formula

SMILES

CCC1=C(N(C(=O)NC1=O)CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)SC3=CC(=CC(=C3)C)C

InChI

InChI=1S/C23H20F6N2O2S/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

BBKXYDQDLKUCOT-UHFFFAOYSA-N

Compound name

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenyl)sulfanyl-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]+	503.12224	215.8
[M+Na]+	525.10418	227.6
[M-H]-	501.10768	215.0
[M+NH4]+	520.14878	220.6
[M+K]+	541.07812	217.4
[M+H-H2O]+	485.11222	200.9
[M+HCOO]-	547.11316	220.1
[M+CH3COO]-	561.12881	238.9
[M+Na-2H]-	523.08963	211.3
[M]+	502.11441	213.3
[M]-	502.11551	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.12224

215.8

[M+Na]+

525.10418

227.6

[M-H]-

501.10768

215.0

[M+NH4]+

520.14878

220.6

[M+K]+

541.07812

217.4

[M+H-H2O]+

485.11222

200.9

[M+HCOO]-

547.11316

220.1

[M+CH3COO]-

561.12881

238.9

[M+Na-2H]-

523.08963

211.3

[M]+

502.11441

213.3

[M]-

502.11551

213.3

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-phenyl)thio-2,4-pyrimidinedione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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