CID 466630

Chembl78787

Structural Information

Molecular Formula
C16H18F2N2O3S
SMILES
CCCON1C(=C(C(=O)NC1=O)C(C)C)SC2=CC(=CC(=C2)F)F
InChI
InChI=1S/C16H18F2N2O3S/c1-4-5-23-20-15(13(9(2)3)14(21)19-16(20)22)24-12-7-10(17)6-11(18)8-12/h6-9H,4-5H2,1-3H3,(H,19,21,22)
InChIKey
MSFNGLNXQUYMIV-UHFFFAOYSA-N
Compound name
6-(3,5-difluorophenyl)sulfanyl-5-propan-2-yl-1-propoxypyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.10062 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10790 177.1
[M+Na]+ 379.08984 187.7
[M-H]- 355.09334 178.2
[M+NH4]+ 374.13444 187.9
[M+K]+ 395.06378 181.2
[M+H-H2O]+ 339.09788 167.0
[M+HCOO]- 401.09882 189.2
[M+CH3COO]- 415.11447 212.6
[M+Na-2H]- 377.07529 174.4
[M]+ 356.10007 180.7
[M]- 356.10117 180.7
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.