CID 135475627

Chembl83352

Structural Information

Molecular Formula
C15H16F2N2OS
SMILES
CC(C)SC1=NC(=CC(=O)N1)C(C)C2=C(C=CC=C2F)F
InChI
InChI=1S/C15H16F2N2OS/c1-8(2)21-15-18-12(7-13(20)19-15)9(3)14-10(16)5-4-6-11(14)17/h4-9H,1-3H3,(H,18,19,20)
InChIKey
XAOWWQCHZOOUSN-UHFFFAOYSA-N
Compound name
4-[1-(2,6-difluorophenyl)ethyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

310.09515 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10243 166.1
[M+Na]+ 333.08437 175.5
[M-H]- 309.08787 166.9
[M+NH4]+ 328.12897 178.5
[M+K]+ 349.05831 169.0
[M+H-H2O]+ 293.09241 156.4
[M+HCOO]- 355.09335 177.1
[M+CH3COO]- 369.10900 204.5
[M+Na-2H]- 331.06982 164.2
[M]+ 310.09460 166.0
[M]- 310.09570 166.0
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

No patent data available for this compound.