CID 466635

Chembl80367

Structural Information

Molecular Formula
C16H18F2N2O4S
SMILES
CC(C)C1=C(N(C(=O)NC1=O)OCCCO)SC2=CC(=CC(=C2)F)F
InChI
InChI=1S/C16H18F2N2O4S/c1-9(2)13-14(22)19-16(23)20(24-5-3-4-21)15(13)25-12-7-10(17)6-11(18)8-12/h6-9,21H,3-5H2,1-2H3,(H,19,22,23)
InChIKey
VHTRKKUNDCNIEK-UHFFFAOYSA-N
Compound name
6-(3,5-difluorophenyl)sulfanyl-1-(3-hydroxypropoxy)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.09552 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.10280 180.4
[M+Na]+ 395.08474 190.2
[M-H]- 371.08824 180.0
[M+NH4]+ 390.12934 189.6
[M+K]+ 411.05868 183.5
[M+H-H2O]+ 355.09278 170.3
[M+HCOO]- 417.09372 191.1
[M+CH3COO]- 431.10937 212.5
[M+Na-2H]- 393.07019 177.5
[M]+ 372.09497 183.5
[M]- 372.09607 183.5
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.