CID 6483023

4(1h)-pyrimidinone, 5-ethyl-2-[[2-(4-fluorophenyl)-2-oxoethyl]thio]-6-(phenylthio)-

Structural Information

Molecular Formula
C20H17FN2O2S2
SMILES
CCC1=C(N=C(NC1=O)SCC(=O)C2=CC=C(C=C2)F)SC3=CC=CC=C3
InChI
InChI=1S/C20H17FN2O2S2/c1-2-16-18(25)22-20(23-19(16)27-15-6-4-3-5-7-15)26-12-17(24)13-8-10-14(21)11-9-13/h3-11H,2,12H2,1H3,(H,22,23,25)
InChIKey
KLBTVNVZCVYYTP-UHFFFAOYSA-N
Compound name
5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-phenylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.07153 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.07881 187.5
[M+Na]+ 423.06075 196.4
[M-H]- 399.06425 191.7
[M+NH4]+ 418.10535 195.8
[M+K]+ 439.03469 186.7
[M+H-H2O]+ 383.06879 177.4
[M+HCOO]- 445.06973 195.5
[M+CH3COO]- 459.08538 195.8
[M+Na-2H]- 421.04620 186.1
[M]+ 400.07098 189.5
[M]- 400.07208 189.5
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.