CID 466629

Chembl310115

Structural Information

Molecular Formula
C16H19FN2O3S
SMILES
CCCON1C(=C(C(=O)NC1=O)C(C)C)SC2=CC=CC(=C2)F
InChI
InChI=1S/C16H19FN2O3S/c1-4-8-22-19-15(23-12-7-5-6-11(17)9-12)13(10(2)3)14(20)18-16(19)21/h5-7,9-10H,4,8H2,1-3H3,(H,18,20,21)
InChIKey
GETBHOQHPWMMBH-UHFFFAOYSA-N
Compound name
6-(3-fluorophenyl)sulfanyl-5-propan-2-yl-1-propoxypyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.11005 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.11733 174.7
[M+Na]+ 361.09927 184.6
[M-H]- 337.10277 176.9
[M+NH4]+ 356.14387 186.1
[M+K]+ 377.07321 178.4
[M+H-H2O]+ 321.10731 165.4
[M+HCOO]- 383.10825 188.0
[M+CH3COO]- 397.12390 208.6
[M+Na-2H]- 359.08472 173.3
[M]+ 338.10950 179.0
[M]- 338.11060 179.0
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.