CID 11453269

2,4(1h,3h)-pyrimidinedione, 1-[(3-methylbenzyloxy)methyl]-5-ethyl-6-(1-naphthalenylthio)-

Structural Information

Molecular Formula
C25H24N2O3S
SMILES
CCC1=C(N(C(=O)NC1=O)COCC2=CC=CC(=C2)C)SC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C25H24N2O3S/c1-3-20-23(28)26-25(29)27(16-30-15-18-9-6-8-17(2)14-18)24(20)31-22-13-7-11-19-10-4-5-12-21(19)22/h4-14H,3,15-16H2,1-2H3,(H,26,28,29)
InChIKey
JUQPUAGJAVBJBS-UHFFFAOYSA-N
Compound name
5-ethyl-1-[(3-methylphenyl)methoxymethyl]-6-naphthalen-1-ylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.15076 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.15804 205.1
[M+Na]+ 455.13998 214.5
[M-H]- 431.14348 211.9
[M+NH4]+ 450.18458 212.9
[M+K]+ 471.11392 205.8
[M+H-H2O]+ 415.14802 194.0
[M+HCOO]- 477.14896 218.3
[M+CH3COO]- 491.16461 213.5
[M+Na-2H]- 453.12543 205.9
[M]+ 432.15021 210.1
[M]- 432.15131 210.1
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.