CID 488274

1-(ethoxymethyl)-5-ethyl-6-[hydroxy-(3-nitrophenyl)methyl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C16H19N3O6
SMILES
CCC1=C(N(C(=O)NC1=O)COCC)C(C2=CC(=CC=C2)[N+](=O)[O-])O
InChI
InChI=1S/C16H19N3O6/c1-3-12-13(18(9-25-4-2)16(22)17-15(12)21)14(20)10-6-5-7-11(8-10)19(23)24/h5-8,14,20H,3-4,9H2,1-2H3,(H,17,21,22)
InChIKey
LDXMJGFXIRYFAA-UHFFFAOYSA-N
Compound name
1-(ethoxymethyl)-5-ethyl-6-[hydroxy-(3-nitrophenyl)methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.12738 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.13466 177.3
[M+Na]+ 372.11660 184.3
[M-H]- 348.12010 179.5
[M+NH4]+ 367.16120 185.5
[M+K]+ 388.09054 176.0
[M+H-H2O]+ 332.12464 172.6
[M+HCOO]- 394.12558 196.2
[M+CH3COO]- 408.14123 203.2
[M+Na-2H]- 370.10205 181.0
[M]+ 349.12683 178.3
[M]- 349.12793 178.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.