CID 135446856

Chembl440706

Structural Information

Molecular Formula
C26H24N2O3S
SMILES
CCC1=C(N=C(NC1=O)SCC(=O)C2=CC=C(C=C2)OC)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C26H24N2O3S/c1-3-21-23(15-19-9-6-8-17-7-4-5-10-22(17)19)27-26(28-25(21)30)32-16-24(29)18-11-13-20(31-2)14-12-18/h4-14H,3,15-16H2,1-2H3,(H,27,28,30)
InChIKey
JBIGIFDASWZFBJ-UHFFFAOYSA-N
Compound name
5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

444.15076 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.15804 207.8
[M+Na]+ 467.13998 215.6
[M-H]- 443.14348 214.2
[M+NH4]+ 462.18458 214.7
[M+K]+ 483.11392 207.2
[M+H-H2O]+ 427.14802 196.6
[M+HCOO]- 489.14896 219.7
[M+CH3COO]- 503.16461 215.4
[M+Na-2H]- 465.12543 208.0
[M]+ 444.15021 212.2
[M]- 444.15131 212.2
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.