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

27
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

literature stripe

Patent stripe

patents stripe