CID 135440059

2-{[2-oxo-2-(1-piperidinyl)ethyl]sulfanyl}-6-(trifluoromethyl)-4(1h)-pyrimidinone

Structural Information

Molecular Formula
C12H14F3N3O2S
SMILES
C1CCN(CC1)C(=O)CSC2=NC(=CC(=O)N2)C(F)(F)F
InChI
InChI=1S/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19)
InChIKey
UDBHGUOSOKOIAX-UHFFFAOYSA-N
Compound name
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

22
Patents

321.0759 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.08318 168.5
[M+Na]+ 344.06512 175.3
[M-H]- 320.06862 165.2
[M+NH4]+ 339.10972 178.2
[M+K]+ 360.03906 169.5
[M+H-H2O]+ 304.07316 157.5
[M+HCOO]- 366.07410 173.8
[M+CH3COO]- 380.08975 199.3
[M+Na-2H]- 342.05057 167.9
[M]+ 321.07535 162.2
[M]- 321.07645 162.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.