CID 11271208

1-(benzyloxymethyl)-5-ethyl-6-[(1-nitro-2-naphthyl)sulfanyl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C24H21N3O5S
SMILES
CCC1=C(N(C(=O)NC1=O)COCC2=CC=CC=C2)SC3=C(C4=CC=CC=C4C=C3)[N+](=O)[O-]
InChI
InChI=1S/C24H21N3O5S/c1-2-18-22(28)25-24(29)26(15-32-14-16-8-4-3-5-9-16)23(18)33-20-13-12-17-10-6-7-11-19(17)21(20)27(30)31/h3-13H,2,14-15H2,1H3,(H,25,28,29)
InChIKey
UCBWMWZDRNDRRE-UHFFFAOYSA-N
Compound name
5-ethyl-6-(1-nitronaphthalen-2-yl)sulfanyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

463.12018 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.12746 208.9
[M+Na]+ 486.10940 215.2
[M-H]- 462.11290 215.5
[M+NH4]+ 481.15400 213.6
[M+K]+ 502.08334 203.4
[M+H-H2O]+ 446.11744 201.4
[M+HCOO]- 508.11838 222.8
[M+CH3COO]- 522.13403 225.4
[M+Na-2H]- 484.09485 212.9
[M]+ 463.11963 211.3
[M]- 463.12073 211.3
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.