CID 135446855

Chembl320702

Structural Information

Molecular Formula
C26H24N2O2S
SMILES
CCC1=C(N=C(NC1=O)SCC(=O)C2=CC=C(C=C2)C)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C26H24N2O2S/c1-3-21-23(15-20-9-6-8-18-7-4-5-10-22(18)20)27-26(28-25(21)30)31-16-24(29)19-13-11-17(2)12-14-19/h4-14H,3,15-16H2,1-2H3,(H,27,28,30)
InChIKey
DIYGRRIDXGQXBP-UHFFFAOYSA-N
Compound name
5-ethyl-2-[2-(4-methylphenyl)-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

428.15585 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.16313 204.6
[M+Na]+ 451.14507 212.7
[M-H]- 427.14857 210.9
[M+NH4]+ 446.18967 212.2
[M+K]+ 467.11901 203.5
[M+H-H2O]+ 411.15311 193.6
[M+HCOO]- 473.15405 216.3
[M+CH3COO]- 487.16970 212.4
[M+Na-2H]- 449.13052 204.6
[M]+ 428.15530 207.6
[M]- 428.15640 207.6
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.