CID 6483024

4(3h)-pyrimidinone, 5-ethyl-2-[[2-(4-methoxyphenyl)-2-oxoethyl]thio]-6-(phenylthio)-

Structural Information

Molecular Formula
C21H20N2O3S2
SMILES
CCC1=C(N=C(NC1=O)SCC(=O)C2=CC=C(C=C2)OC)SC3=CC=CC=C3
InChI
InChI=1S/C21H20N2O3S2/c1-3-17-19(25)22-21(23-20(17)28-16-7-5-4-6-8-16)27-13-18(24)14-9-11-15(26-2)12-10-14/h4-12H,3,13H2,1-2H3,(H,22,23,25)
InChIKey
CFONHPFYALKDQG-UHFFFAOYSA-N
Compound name
5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.09152 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.09880 192.9
[M+Na]+ 435.08074 200.9
[M-H]- 411.08424 198.2
[M+NH4]+ 430.12534 200.6
[M+K]+ 451.05468 192.2
[M+H-H2O]+ 395.08878 183.4
[M+HCOO]- 457.08972 201.7
[M+CH3COO]- 471.10537 219.4
[M+Na-2H]- 433.06619 191.8
[M]+ 412.09097 197.3
[M]- 412.09207 197.3
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.