CID 135407761

Chembl313751

Structural Information

Molecular Formula
C16H18F2N2OS
SMILES
CCCCSC1=NC(=CC(=O)N1)C(C)C2=C(C=CC=C2F)F
InChI
InChI=1S/C16H18F2N2OS/c1-3-4-8-22-16-19-13(9-14(21)20-16)10(2)15-11(17)6-5-7-12(15)18/h5-7,9-10H,3-4,8H2,1-2H3,(H,19,20,21)
InChIKey
SIHBPTNFZSNEIR-UHFFFAOYSA-N
Compound name
2-butylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

324.11078 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.11806 171.0
[M+Na]+ 347.10000 180.2
[M-H]- 323.10350 171.4
[M+NH4]+ 342.14460 182.8
[M+K]+ 363.07394 172.9
[M+H-H2O]+ 307.10804 160.8
[M+HCOO]- 369.10898 182.6
[M+CH3COO]- 383.12463 206.5
[M+Na-2H]- 345.08545 169.5
[M]+ 324.11023 171.7
[M]- 324.11133 171.7
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.