CID 6483022

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

Structural Information

Molecular Formula
C25H22N2O3S2
SMILES
CCC1=C(N=C(NC1=O)SCC(=O)C2=CC=C(C=C2)OC)SC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C25H22N2O3S2/c1-3-19-23(29)26-25(31-15-21(28)17-11-13-18(30-2)14-12-17)27-24(19)32-22-10-6-8-16-7-4-5-9-20(16)22/h4-14H,3,15H2,1-2H3,(H,26,27,29)
InChIKey
PHUFGPPJDNNECO-UHFFFAOYSA-N
Compound name
5-ethyl-2-[2-(4-methoxyphenyl)-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

462.10718 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.11446 205.9
[M+Na]+ 485.09640 214.1
[M-H]- 461.09990 211.7
[M+NH4]+ 480.14100 212.4
[M+K]+ 501.07034 204.7
[M+H-H2O]+ 445.10444 196.0
[M+HCOO]- 507.10538 213.2
[M+CH3COO]- 521.12103 213.1
[M+Na-2H]- 483.08185 206.1
[M]+ 462.10663 210.9
[M]- 462.10773 210.9
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.