CID 11247099

1-(benzyloxymethyl)-5-ethyl-6-(2-naphthylsulfanyl)pyrimidine-2,4-dione

Structural Information

Molecular Formula
C24H22N2O3S
SMILES
CCC1=C(N(C(=O)NC1=O)COCC2=CC=CC=C2)SC3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C24H22N2O3S/c1-2-21-22(27)25-24(28)26(16-29-15-17-8-4-3-5-9-17)23(21)30-20-13-12-18-10-6-7-11-19(18)14-20/h3-14H,2,15-16H2,1H3,(H,25,27,28)
InChIKey
WPILEKUABOCEMS-UHFFFAOYSA-N
Compound name
5-ethyl-6-naphthalen-2-ylsulfanyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.1351 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.14238 200.2
[M+Na]+ 441.12432 209.3
[M-H]- 417.12782 206.9
[M+NH4]+ 436.16892 208.3
[M+K]+ 457.09826 200.7
[M+H-H2O]+ 401.13236 189.2
[M+HCOO]- 463.13330 213.8
[M+CH3COO]- 477.14895 208.8
[M+Na-2H]- 439.10977 202.2
[M]+ 418.13455 204.5
[M]- 418.13565 204.5
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.