CID 6483020

4(3h)-pyrimidinone, 2-[[2-(4-fluorophenyl)-2-oxoethyl]thio]-5-ethyl-6-(1-naphthalenylthio)-

Structural Information

Molecular Formula
C24H19FN2O2S2
SMILES
CCC1=C(N=C(NC1=O)SCC(=O)C2=CC=C(C=C2)F)SC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C24H19FN2O2S2/c1-2-18-22(29)26-24(30-14-20(28)16-10-12-17(25)13-11-16)27-23(18)31-21-9-5-7-15-6-3-4-8-19(15)21/h3-13H,2,14H2,1H3,(H,26,27,29)
InChIKey
FKZZMDCNZPAIPN-UHFFFAOYSA-N
Compound name
5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-naphthalen-1-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.0872 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.09448 200.9
[M+Na]+ 473.07642 210.0
[M-H]- 449.07992 205.5
[M+NH4]+ 468.12102 208.1
[M+K]+ 489.05036 199.6
[M+H-H2O]+ 433.08446 190.4
[M+HCOO]- 495.08540 207.3
[M+CH3COO]- 509.10105 208.2
[M+Na-2H]- 471.06187 200.7
[M]+ 450.08665 203.5
[M]- 450.08775 203.5
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.