CID 466634

Chembl310181

Structural Information

Molecular Formula
C16H19FN2O4S
SMILES
CC(C)C1=C(N(C(=O)NC1=O)OCCCO)SC2=CC=CC(=C2)F
InChI
InChI=1S/C16H19FN2O4S/c1-10(2)13-14(21)18-16(22)19(23-8-4-7-20)15(13)24-12-6-3-5-11(17)9-12/h3,5-6,9-10,20H,4,7-8H2,1-2H3,(H,18,21,22)
InChIKey
KAEJOSWWUYGOIC-UHFFFAOYSA-N
Compound name
6-(3-fluorophenyl)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

354.10495 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11223 178.1
[M+Na]+ 377.09417 187.1
[M-H]- 353.09767 178.8
[M+NH4]+ 372.13877 187.8
[M+K]+ 393.06811 180.8
[M+H-H2O]+ 337.10221 168.8
[M+HCOO]- 399.10315 189.9
[M+CH3COO]- 413.11880 208.5
[M+Na-2H]- 375.07962 176.4
[M]+ 354.10440 181.8
[M]- 354.10550 181.8
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.